(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

C18H28N4O2 — CID 118739987

IUPAC(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCc1ccnn1CCC(=O)N1CCCC[C@@]2(C)[C@@H]1CCC(=O)N2C
InChIInChI=1S/C18H28N4O2/c1-14-8-11-19-22(14)13-9-17(24)21-12-5-4-10-18(2)15(21)6-7-16(23)20(18)3/h8,11,15H,4-7,9-10,12-13H2,1-3H3/t15-,18-/m0/s1
InChIKeyAWCICSBMCYOHKL-YJBOKZPZSA-N
MW332.45 g/mol
LogP1.97
Rot. Bonds3

About (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (PubChem CID 118739987) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.

Molecular Properties

Compound Name(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
PubChem CID118739987
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCc1ccnn1CCC(=O)N1CCCC[C@@]2(C)[C@@H]1CCC(=O)N2C
InChIInChI=1S/C18H28N4O2/c1-14-8-11-19-22(14)13-9-17(24)21-12-5-4-10-18(2)15(21)6-7-16(23)20(18)3/h8,11,15H,4-7,9-10,12-13H2,1-3H3/t15-,18-/m0/s1
InChIKeyAWCICSBMCYOHKL-YJBOKZPZSA-N
XLogP1.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one with MolForge

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Related Compounds

2-cyclopentyl-8-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70731577
(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one
CID 110126157
(4aS,9aS)-1-ethyl-9a-methyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
CID 118739986
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133128059
(1S,11R)-2-[2-(3-methylpyrazol-1-yl)acetyl]-2,9-diazabicyclo[9.4.0]pentadecan-10-one
CID 110201270
2-cyclopropyl-9-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70747835
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72925851
(6S)-10-(cyclopropylmethyl)-1-methyl-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97189004
(6S)-10-(cyclopropylmethyl)-1-methyl-4-(1-methylpyrazole-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97190216
1-Cyclopropyl-5-(2,3-dimethylpyrrolidine-1-carbonyl)-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 126800449
1-cyclopropyl-N-(cyclopropylmethyl)-N-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxamide
CID 126814287
(1R*,5R*)-N,N-dimethyl-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133115848

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (CID 118739987) is (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.
What is the SMILES notation for (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The canonical SMILES for (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is Cc1ccnn1CCC(=O)N1CCCC[C@@]2(C)[C@@H]1CCC(=O)N2C.
What is the InChIKey of (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The InChIKey is AWCICSBMCYOHKL-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-14-8-11-19-22(14)13-9-17(24)21-12-5-4-10-18(2)15(21)6-7-16(23)20(18)3/h8,11,15H,4-7,9-10,12-13H2,1-3H3/t15-,18-/m0/s1.
What are the key properties of (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is sourced from PubChem (CID 118739987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).