Structural Complex
Chemical ID: A1AL3
IUPAC Name: (furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccco1)N1CCN(Cc2cc(-c3cccc4[nH]ncc34)ccc2OCCCN2CCOCC2)CC1
InChI: InChI=1S/C30H35N5O4/c36-30(29-6-2-16-39-29)35-12-10-34(11-13-35)22-24-20-23(25-4-1-5-27-26(25)21-31-32-27)7-8-28(24)38-17-3-9-33-14-18-37-19-15-33/h1-2,4-8,16,20-21H,3,9-15,17-19,22H2,(H,31,32)
InChI Key: SAFWOFNFKMPJAO-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H35 N5 O4
Molecular weight: 529.630
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 12.01 (furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone
OpenEye OEToolkits 2.0.7 furan-2-yl-[4-[[5-(1~{H}-indazol-4-yl)-2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(c1ccco1)N1CCN(CC1)Cc1cc(ccc1OCCCN1CCOCC1)c1cccc2[NH]ncc21
InChI InChI 1.06 InChI=1S/C30H35N5O4/c36-30(29-6-2-16-39-29)35-12-10-34(11-13-35)22-24-20-23(25-4-1-5-27-26(25)21-31-32-27)7-8-28(24)38-17-3-9-33-14-18-37-19-15-33/h1-2,4-8,16,20-21H,3,9-15,17-19,22H2,(H,31,32)
InChIKey InChI 1.06 SAFWOFNFKMPJAO-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3CCOCC3)c4cccc5[nH]ncc45)c6occc6
SMILES CACTVS 3.385 O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3CCOCC3)c4cccc5[nH]ncc45)c6occc6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c2cn[nH]c2c1)c3ccc(c(c3)CN4CCN(CC4)C(=O)c5ccco5)OCCCN6CCOCC6
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2cn[nH]c2c1)c3ccc(c(c3)CN4CCN(CC4)C(=O)c5ccco5)OCCCN6CCOCC6
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