(3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide

C25H32N6O2 — CID 175640880

IUPAC(3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide
SMILESCN1C[C@@H](NC(=O)CCn2cnc3ccccc32)CC[C@@H](C(=O)NCCc2ccccn2)C1
InChIInChI=1S/C25H32N6O2/c1-30-16-19(25(33)27-14-11-20-6-4-5-13-26-20)9-10-21(17-30)29-24(32)12-15-31-18-28-22-7-2-3-8-23(22)31/h2-8,13,18-19,21H,9-12,14-17H2,1H3,(H,27,33)(H,29,32)/t19-,21+/m1/s1
InChIKeyIBBTXAYRYWXHJR-CTNGQTDRSA-N
MW448.57 g/mol
LogP2.01
Rot. Bonds8

About (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide

(3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide (PubChem CID 175640880) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide
PubChem CID175640880
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide
SMILESCN1C[C@@H](NC(=O)CCn2cnc3ccccc32)CC[C@@H](C(=O)NCCc2ccccn2)C1
InChIInChI=1S/C25H32N6O2/c1-30-16-19(25(33)27-14-11-20-6-4-5-13-26-20)9-10-21(17-30)29-24(32)12-15-31-18-28-22-7-2-3-8-23(22)31/h2-8,13,18-19,21H,9-12,14-17H2,1H3,(H,27,33)(H,29,32)/t19-,21+/m1/s1
InChIKeyIBBTXAYRYWXHJR-CTNGQTDRSA-N
XLogP2.01
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 112530288
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
N-(2-pyridin-2-ylethyl)oxane-4-carboxamide
CID 51073128
3-(benzimidazol-1-yl)-N-[2-(cycloheptylamino)ethyl]propanamide;dihydrochloride
CID 119619800
3-(benzimidazol-1-yl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)propanamide
CID 114631328
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
(3R,6S)-6-[(2-fluoro-6-methoxybenzoyl)amino]-1-methyl-N-(2-pyrazin-2-ylethyl)azepane-3-carboxamide
CID 175645658
2-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 111090861
N-cyclopentyl-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193162
4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride
CID 10090644
1-N,1-N-dimethyl-3-N-(2-pyridin-2-ylethyl)piperidine-1,3-dicarboxamide
CID 47028685
N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-pyridin-2-ylpropanamide
CID 45214329

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide (CID 175640880) is (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide is CN1C[C@@H](NC(=O)CCn2cnc3ccccc32)CC[C@@H](C(=O)NCCc2ccccn2)C1.
What is the InChIKey of (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide?
The InChIKey is IBBTXAYRYWXHJR-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-30-16-19(25(33)27-14-11-20-6-4-5-13-26-20)9-10-21(17-30)29-24(32)12-15-31-18-28-22-7-2-3-8-23(22)31/h2-8,13,18-19,21H,9-12,14-17H2,1H3,(H,27,33)(H,29,32)/t19-,21+/m1/s1.
What are the key properties of (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide?
(3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[3-(benzimidazol-1-yl)propanoylamino]-1-methyl-N-(2-pyridin-2-ylethyl)azepane-3-carboxamide is sourced from PubChem (CID 175640880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).