Structural Complex
Chemical ID: A1ILH
IUPAC Name: (2R,3S,7S,10S,E)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNC(=O)C2(/C=C/c3ccc4ccc(nc4c3)CNC(=O)[C@@H]3CCCN(N3)C(=O)CN1)COCOC2
InChI: InChI=1S/C26H30N6O6/c33-22-12-29-25(36)26(14-37-16-38-15-26)8-7-17-3-4-18-5-6-19(30-21(18)10-17)11-28-24(35)20-2-1-9-32(31-20)23(34)13-27-22/h3-8,10,20,31H,1-2,9,11-16H2,(H,27,33)(H,28,35)(H,29,36)/b8-7+/t20-/m0/s1
InChI Key: RMGBSMXQXQPUCS-DUIUGDAFSA-N
Physiochemical Descriptor:
Formula: C31 H41 N7 O6
Molecular weight: 607.701
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 5
Rotatable Bonds: 6
Heavy Atoms: 44
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H41N7O6/c1-19-23-10-9-22-8-7-21(15-26(22)35-23)11-12-31(16-43-18-44-17-31)30(42)36-24(5-3-13-32)27(39)34-20(2)29(41)38-14-4-6-25(37-38)28(40)33-19/h7-12,15,19-20,24-25,37H,3-6,13-14,16-18,32H2,1-2H3,(H,33,40)(H,34,39)(H,36,42)/b12-11+/t19-,20+,24+,25+/m1/s1
InChIKey InChI 1.06 PVLNMJCQMSIFFD-WHYDHWCJSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)C2(COCOC2)\C=C\c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]5CCC[N@@](N5)C1=O
SMILES CACTVS 3.385 C[CH]1NC(=O)[CH](CCCN)NC(=O)C2(COCOC2)C=Cc3ccc4ccc(nc4c3)[CH](C)NC(=O)[CH]5CCC[N](N5)C1=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C4(COCOC4)C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CCC[C@H](N5)C(=O)N1)C)CCCN
SMILES OpenEye OEToolkits 2.0.7 CC1c2ccc3ccc(cc3n2)C=CC4(COCOC4)C(=O)NC(C(=O)NC(C(=O)N5CCCC(N5)C(=O)N1)C)CCCN
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