N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide

C33H27Cl2N7O — CID 122193900

IUPACN-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(-c1cncc(N)c1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C33H27Cl2N7O/c1-20-7-8-28-25(11-20)30(21-12-23(36)16-37-15-21)29-9-10-33(17-42(28)29,22-5-3-2-4-6-22)40-32(43)31-26(34)13-24(14-27(31)35)41-18-38-39-19-41/h2-8,11-16,18-19H,9-10,17,36H2,1H3,(H,40,43)/t33-/m1/s1
InChIKeyACFUBFDUHAXJOX-MGBGTMOVSA-N
MW608.53 g/mol
LogP6.75
Rot. Bonds5

About N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide

N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 122193900) has the molecular formula C33H27Cl2N7O and a molecular weight of 608.53 g/mol. Its IUPAC name is N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID122193900
Molecular FormulaC33H27Cl2N7O
Molecular Weight608.53 g/mol
Exact Mass607.17
IUPAC NameN-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2c(c1)c(-c1cncc(N)c1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
InChIInChI=1S/C33H27Cl2N7O/c1-20-7-8-28-25(11-20)30(21-12-23(36)16-37-15-21)29-9-10-33(17-42(28)29,22-5-3-2-4-6-22)40-32(43)31-26(34)13-24(14-27(31)35)41-18-38-39-19-41/h2-8,11-16,18-19H,9-10,17,36H2,1H3,(H,40,43)/t33-/m1/s1
InChIKeyACFUBFDUHAXJOX-MGBGTMOVSA-N
XLogP6.75
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.53
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide (CID 122193900) is N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2c(c1)c(-c1cncc(N)c1)c1n2C[C@@](NC(=O)c2c(Cl)cc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1.
What is the InChIKey of N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ACFUBFDUHAXJOX-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H27Cl2N7O/c1-20-7-8-28-25(11-20)30(21-12-23(36)16-37-15-21)29-9-10-33(17-42(28)29,22-5-3-2-4-6-22)40-32(43)31-26(34)13-24(14-27(31)35)41-18-38-39-19-41/h2-8,11-16,18-19H,9-10,17,36H2,1H3,(H,40,43)/t33-/m1/s1.
What are the key properties of N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide?
N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 608.53 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-(5-amino-3-pyridinyl)-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indol-7-yl]-2,6-dichloro-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 122193900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).