Structural Complex
Chemical ID: A1J20
IUPAC Name: ~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccc5c(c4)C=CNC5)cc3)C3CC3)ccc2N1
InChI: InChI=1S/C29H26N4O4/c34-27-17-37-26-14-21(6-10-25(26)32-27)29(36)33(24-8-9-24)16-18-1-3-19(4-2-18)28(35)31-23-7-5-22-15-30-12-11-20(22)13-23/h1-7,10-14,24,30H,8-9,15-17H2,(H,31,35)(H,32,34)
InChI Key: ZINHAPYVCCEJRL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C35 H36 N4 O6
Molecular weight: 608.684
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 12
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-cyclopropyl-~{N}-[[4-[[2-(6-oxidanylhexanoyl)-1~{H}-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxidanylidene-4~{H}-1,4-benzoxazine-7-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C35H36N4O6/c40-17-3-1-2-4-33(42)38-16-15-25-18-28(11-9-27(25)21-38)36-34(43)24-7-5-23(6-8-24)20-39(29-12-13-29)35(44)26-10-14-30-31(19-26)45-22-32(41)37-30/h5-11,14-16,18-19,29,40H,1-4,12-13,17,20-22H2,(H,36,43)(H,37,41)
InChIKey InChI 1.06 DEWAWAOVHSEUOF-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OCCCCCC(=O)N1Cc2ccc(NC(=O)c3ccc(CN(C4CC4)C(=O)c5ccc6NC(=O)COc6c5)cc3)cc2C=C1
SMILES CACTVS 3.385 OCCCCCC(=O)N1Cc2ccc(NC(=O)c3ccc(CN(C4CC4)C(=O)c5ccc6NC(=O)COc6c5)cc3)cc2C=C1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN(C2CC2)C(=O)c3ccc4c(c3)OCC(=O)N4)C(=O)Nc5ccc6c(c5)C=CN(C6)C(=O)CCCCCO
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