Structural Complex
Chemical ID: V8A
IUPAC Name: 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2cc(NCCCN3CCOCC3)c3c4c(cc(NCCCN5CCOCC5)c(c24)C(=O)N1CCCN1CCOCC1)C(=O)N(CCCN1CCOCC1)C3=O
InChI: InChI=1S/C42H60N8O8/c51-39-31-29-33(43-5-1-7-45-13-21-55-22-14-45)37-35-32(40(52)49(41(37)53)11-3-9-47-17-25-57-26-18-47)30-34(44-6-2-8-46-15-23-56-24-16-46)38(36(31)35)42(54)50(39)12-4-10-48-19-27-58-28-20-48/h29-30,43-44H,1-28H2
InChI Key: PBXBULWQEKJFOX-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C42 H60 N8 O8
Molecular weight: 804.975
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 2
Rotatable Bonds: 18
Heavy Atoms: 58
Systematic name
Program Version Descriptor
ACDLabs 12.01 2,7-bis[3-(morpholin-4-yl)propyl]-4,9-bis{[3-(morpholin-4-yl)propyl]amino}benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(CCN1CCOCC1)N2C(=O)c7c6c(C2=O)cc(NCCCN3CCOCC3)c5C(=O)N(CCCN4CCOCC4)C(c(c56)cc7NCCCN8CCOCC8)=O
InChI InChI 1.03 InChI=1S/C42H60N8O8/c51-39-31-29-33(43-5-1-7-45-13-21-55-22-14-45)37-35-32(40(52)49(41(37)53)11-3-9-47-17-25-57-26-18-47)30-34(44-6-2-8-46-15-23-56-24-16-46)38(36(31)35)42(54)50(39)12-4-10-48-19-27-58-28-20-48/h29-30,43-44H,1-28H2
InChIKey InChI 1.03 PBXBULWQEKJFOX-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1N(CCCN2CCOCC2)C(=O)c3c(NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O)c7c(NCCCN8CCOCC8)cc1c3c57
SMILES CACTVS 3.385 O=C1N(CCCN2CCOCC2)C(=O)c3c(NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O)c7c(NCCCN8CCOCC8)cc1c3c57
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)NCCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7)CCCN8CCOCC8
SMILES OpenEye OEToolkits 2.0.7 c1c2c3c4c(cc(c3C(=O)N(C2=O)CCCN5CCOCC5)NCCCN6CCOCC6)C(=O)N(C(=O)c4c1NCCCN7CCOCC7)CCCN8CCOCC8
Chemical Database Mapping
Database Reference ID
ZINC ZINC000095607768
SureChEMBL SCHEMBL13000485
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