[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone

C22H31N5O — CID 110140427

IUPAC[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone
SMILESCCc1nccn1-c1ccc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C)cn1
InChIInChI=1S/C22H31N5O/c1-4-19-23-12-15-27(19)20-10-9-17(16-24-20)21(28)26-14-7-11-22(2)18(26)8-5-6-13-25(22)3/h9-10,12,15-16,18H,4-8,11,13-14H2,1-3H3/t18-,22-/m0/s1
InChIKeyKBGKSEYWFMAGNK-AVRDEDQJSA-N
MW381.52 g/mol
LogP3.31
Rot. Bonds3

About [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone

[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone (PubChem CID 110140427) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone
PubChem CID110140427
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone
SMILESCCc1nccn1-c1ccc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C)cn1
InChIInChI=1S/C22H31N5O/c1-4-19-23-12-15-27(19)20-10-9-17(16-24-20)21(28)26-14-7-11-22(2)18(26)8-5-6-13-25(22)3/h9-10,12,15-16,18H,4-8,11,13-14H2,1-3H3/t18-,22-/m0/s1
InChIKeyKBGKSEYWFMAGNK-AVRDEDQJSA-N
XLogP3.31
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[6-(2-ethylimidazol-1-yl)-3-pyridinyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110111276
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[5-[(3-fluorophenyl)methyl]-3-pyridinyl]methanone
CID 110140454
[(2S)-2-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95838332
6-(2-ethylimidazol-1-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 125004135
[(2R)-2-[6-(2-ethylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95839151
[(2S)-2-[6-(2-ethylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 95838768
cyclobutyl-[2-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]pyrrolidin-1-yl]methanone
CID 110267761
cyclopentyl-[4-[6-(2-ethylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 95815658
1-[2-[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 155901236
[6-(2-ethylimidazol-1-yl)-3-pyridinyl]-[3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 110120163
(3aS,9aS)-3a-methyl-4-[(2-methylphenyl)methyl]-1-(6-pyrazol-1-ylpyridine-3-carbonyl)-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110150625
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 110141051

Frequently Asked Questions

What is the IUPAC name of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone?
The IUPAC name of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone (CID 110140427) is [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone is CCc1nccn1-c1ccc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C)cn1.
What is the InChIKey of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone?
The InChIKey is KBGKSEYWFMAGNK-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H31N5O/c1-4-19-23-12-15-27(19)20-10-9-17(16-24-20)21(28)26-14-7-11-22(2)18(26)8-5-6-13-25(22)3/h9-10,12,15-16,18H,4-8,11,13-14H2,1-3H3/t18-,22-/m0/s1.
What are the key properties of [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone?
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone has a molecular weight of 381.52 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 110140427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).