5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide

C26H33N5O3 — CID 42170570

IUPAC5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide
SMILESCC[C@@H](C)n1cc(C(=O)NCCc2nc3ccccc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H33N5O3/c1-3-18(2)31-16-19(24(32)20(17-31)26(34)30-14-8-4-5-9-15-30)25(33)27-13-12-23-28-21-10-6-7-11-22(21)29-23/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3,(H,27,33)(H,28,29)/t18-/m1/s1
InChIKeyBQFRHRIBPAVNST-GOSISDBHSA-N
MW463.58 g/mol
LogP3.68
Rot. Bonds7

About 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide

5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide (PubChem CID 42170570) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide
PubChem CID42170570
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide
SMILESCC[C@@H](C)n1cc(C(=O)NCCc2nc3ccccc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C26H33N5O3/c1-3-18(2)31-16-19(24(32)20(17-31)26(34)30-14-8-4-5-9-15-30)25(33)27-13-12-23-28-21-10-6-7-11-22(21)29-23/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3,(H,27,33)(H,28,29)/t18-/m1/s1
InChIKeyBQFRHRIBPAVNST-GOSISDBHSA-N
XLogP3.68
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide?
The IUPAC name of 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide (CID 42170570) is 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide?
The canonical SMILES for 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide is CC[C@@H](C)n1cc(C(=O)NCCc2nc3ccccc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide?
The InChIKey is BQFRHRIBPAVNST-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-3-18(2)31-16-19(24(32)20(17-31)26(34)30-14-8-4-5-9-15-30)25(33)27-13-12-23-28-21-10-6-7-11-22(21)29-23/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3,(H,27,33)(H,28,29)/t18-/m1/s1.
What are the key properties of 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide?
5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(2R)-butan-2-yl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 42170570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).