Structural Complex
Chemical ID: A1JLI
IUPAC Name: ~{N}-[[2-[(cyclobutylmethylamino)methyl]-1~{H}-indol-6-yl]methyl]-4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-2-carboxamide
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccc2cc(CNCC3CCC3)[nH]c2c1)C1=Nc2cccc[n+]2C(=O)C1
InChI: InChI=1S/C24H25N5O2/c30-23-12-21(28-22-6-1-2-9-29(22)23)24(31)26-14-17-7-8-18-11-19(27-20(18)10-17)15-25-13-16-4-3-5-16/h1-2,6-11,16,25,27H,3-5,12-15H2/p+1
InChI Key: VMUOJHYOXXOXGL-UHFFFAOYSA-O
Physiochemical Descriptor:
Formula: C24 H26 N5 O2
Molecular weight: 416.496
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[[2-[(cyclobutylmethylamino)methyl]-1~{H}-indol-6-yl]methyl]-4-oxidanylidene-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H25N5O2/c30-23-12-21(28-22-6-1-2-9-29(22)23)24(31)26-14-17-7-8-18-11-19(27-20(18)10-17)15-25-13-16-4-3-5-16/h1-2,6-11,16,25,27H,3-5,12-15H2/p+1
InChIKey InChI 1.06 VMUOJHYOXXOXGL-UHFFFAOYSA-O
SMILES_CANONICAL CACTVS 3.385 O=C1CC(=Nc2cccc[n+]12)C(=O)NCc3ccc4cc(CNCC5CCC5)[nH]c4c3
SMILES CACTVS 3.385 O=C1CC(=Nc2cccc[n+]12)C(=O)NCc3ccc4cc(CNCC5CCC5)[nH]c4c3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc[n+]2c(c1)N=C(CC2=O)C(=O)NCc3ccc4cc([nH]c4c3)CNCC5CCC5
SMILES OpenEye OEToolkits 2.0.7 c1cc[n+]2c(c1)N=C(CC2=O)C(=O)NCc3ccc4cc([nH]c4c3)CNCC5CCC5
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