2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

C29H22Cl2N6O — CID 122193894

IUPAC2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(C#N)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C29H22Cl2N6O/c1-18-7-8-25-21(11-18)22(14-32)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,15H2,1H3,(H,35,38)/t29-/m1/s1
InChIKeyPVFYRMJGVOONGW-GDLZYMKVSA-N
MW541.44 g/mol
LogP5.98
Rot. Bonds4

About 2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide

2,6-dichloro-N-[(7S)-10-cyano-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 122193894) has the molecular formula C29H22Cl2N6O and a molecular weight of 541.44 g/mol. Its IUPAC name is 2,6-dichloro-N-[(7S)-10-cyano-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 Name2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122193894
Molecular FormulaC29H22Cl2N6O
Molecular Weight541.44 g/mol
Exact Mass540.12
IUPAC Name2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(C#N)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C29H22Cl2N6O/c1-18-7-8-25-21(11-18)22(14-32)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,15H2,1H3,(H,35,38)/t29-/m1/s1
InChIKeyPVFYRMJGVOONGW-GDLZYMKVSA-N
XLogP5.98
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(7S)-10-cyano-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 2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide (CID 122193894) is 2,6-dichloro-N-[(7S)-10-cyano-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 2,6-dichloro-N-[(7S)-10-cyano-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 2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)c(C#N)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of 2,6-dichloro-N-[(7S)-10-cyano-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 PVFYRMJGVOONGW-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H22Cl2N6O/c1-18-7-8-25-21(11-18)22(14-32)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,15H2,1H3,(H,35,38)/t29-/m1/s1.
What are the key properties of 2,6-dichloro-N-[(7S)-10-cyano-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-yl)benzamide?
2,6-dichloro-N-[(7S)-10-cyano-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 541.44 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(7S)-10-cyano-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 122193894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).