1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

C26H23N5O — CID 168876259

IUPAC1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(Cc2cc(N)ccn2)n1
InChIInChI=1S/C26H23N5O/c1-15-6-5-7-16(2)24(15)31-26(32)23-14-20-19-8-3-4-9-21(19)30-25(20)22(29-23)13-18-12-17(27)10-11-28-18/h3-12,14,30H,13H2,1-2H3,(H2,27,28)(H,31,32)
InChIKeyQEPKOFZTMZHQGG-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.15
Rot. Bonds4

About 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 168876259) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID168876259
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(Cc2cc(N)ccn2)n1
InChIInChI=1S/C26H23N5O/c1-15-6-5-7-16(2)24(15)31-26(32)23-14-20-19-8-3-4-9-21(19)30-25(20)22(29-23)13-18-12-17(27)10-11-28-18/h3-12,14,30H,13H2,1-2H3,(H2,27,28)(H,31,32)
InChIKeyQEPKOFZTMZHQGG-UHFFFAOYSA-N
XLogP5.15
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide (CID 168876259) is 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is Cc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(Cc2cc(N)ccn2)n1.
What is the InChIKey of 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is QEPKOFZTMZHQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-15-6-5-7-16(2)24(15)31-26(32)23-14-20-19-8-3-4-9-21(19)30-25(20)22(29-23)13-18-12-17(27)10-11-28-18/h3-12,14,30H,13H2,1-2H3,(H2,27,28)(H,31,32).
What are the key properties of 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide?
1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-pyridinyl)methyl]-N-(2,6-dimethylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 168876259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).