N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

C60H53Cl2N11O4 — CID 172952537

IUPACN-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESC/C(=N/O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1ccccc1)CC2.CC(=O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1ccccc1)CC2
InChIInChI=1S/C30H27ClN6O2.C30H26ClN5O2/c1-19-8-11-26-24(14-19)28(20(2)35-39)27-12-13-30(16-37(26)27,21-6-4-3-5-7-21)34-29(38)23-10-9-22(15-25(23)31)36-17-32-33-18-36;1-19-8-11-26-24(14-19)28(20(2)37)27-12-13-30(16-36(26)27,21-6-4-3-5-7-21)34-29(38)23-10-9-22(15-25(23)31)35-17-32-33-18-35/h3-11,14-15,17-18,39H,12-13,16H2,1-2H3,(H,34,38);3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,34,38)/b35-20-;/t2*30-/m11/s1
InChIKeyQVAOJLXCSDMDAK-XJBZGZLVSA-N
MW1063.06 g/mol
LogP11.31
Rot. Bonds10

About N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 172952537) has the molecular formula C60H53Cl2N11O4 and a molecular weight of 1063.06 g/mol. Its IUPAC name is N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID172952537
Molecular FormulaC60H53Cl2N11O4
Molecular Weight1063.06 g/mol
Exact Mass1061.37
IUPAC NameN-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESC/C(=N/O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1ccccc1)CC2.CC(=O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1ccccc1)CC2
InChIInChI=1S/C30H27ClN6O2.C30H26ClN5O2/c1-19-8-11-26-24(14-19)28(20(2)35-39)27-12-13-30(16-37(26)27,21-6-4-3-5-7-21)34-29(38)23-10-9-22(15-25(23)31)36-17-32-33-18-36;1-19-8-11-26-24(14-19)28(20(2)37)27-12-13-30(16-36(26)27,21-6-4-3-5-7-21)34-29(38)23-10-9-22(15-25(23)31)35-17-32-33-18-35/h3-11,14-15,17-18,39H,12-13,16H2,1-2H3,(H,34,38);3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,34,38)/b35-20-;/t2*30-/m11/s1
InChIKeyQVAOJLXCSDMDAK-XJBZGZLVSA-N
XLogP11.31
TPSA179.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.06
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 172952537) is N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is C/C(=N/O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1ccccc1)CC2.CC(=O)c1c2n(c3ccc(C)cc13)C[C@@](NC(=O)c1ccc(-n3cnnc3)cc1Cl)(c1ccccc1)CC2.
What is the InChIKey of N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is QVAOJLXCSDMDAK-XJBZGZLVSA-N. The full InChI is InChI=1S/C30H27ClN6O2.C30H26ClN5O2/c1-19-8-11-26-24(14-19)28(20(2)35-39)27-12-13-30(16-37(26)27,21-6-4-3-5-7-21)34-29(38)23-10-9-22(15-25(23)31)36-17-32-33-18-36;1-19-8-11-26-24(14-19)28(20(2)37)27-12-13-30(16-36(26)27,21-6-4-3-5-7-21)34-29(38)23-10-9-22(15-25(23)31)35-17-32-33-18-35/h3-11,14-15,17-18,39H,12-13,16H2,1-2H3,(H,34,38);3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,34,38)/b35-20-;/t2*30-/m11/s1.
What are the key properties of N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 1063.06 g/mol, XLogP of 11.31, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-acetyl-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2-chloro-4-(1,2,4-triazol-4-yl)benzamide;2-chloro-N-[(7S)-10-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 172952537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).