[(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

C20H34N4O — CID 110141051

IUPAC[(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
SMILESCC(C)Cc1cc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C)n(C)n1
InChIInChI=1S/C20H34N4O/c1-15(2)13-16-14-17(23(5)21-16)19(25)24-12-8-10-20(3)18(24)9-6-7-11-22(20)4/h14-15,18H,6-13H2,1-5H3/t18-,20-/m0/s1
InChIKeyFIFFZUWOMVNXJZ-ICSRJNTNSA-N
MW346.52 g/mol
LogP3.10
Rot. Bonds3

About [(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

[(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 (PubChem CID 110141051) has the molecular formula C20H34N4O and a molecular weight of 346.52 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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
PubChem CID110141051
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name[(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
SMILESCC(C)Cc1cc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C)n(C)n1
InChIInChI=1S/C20H34N4O/c1-15(2)13-16-14-17(23(5)21-16)19(25)24-12-8-10-20(3)18(24)9-6-7-11-22(20)4/h14-15,18H,6-13H2,1-5H3/t18-,20-/m0/s1
InChIKeyFIFFZUWOMVNXJZ-ICSRJNTNSA-N
XLogP3.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[(1S,4R,8S,9S)-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 110141066
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CID 97116000
[2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
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[(2S)-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
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(2S,4S)-4-amino-1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56704892
2-(3,4-difluorophenyl)-N-[5-[1-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]piperidin-2-yl]-1H-pyrazol-3-yl]cyclopropane-1-carboxamide
CID 171683354
[(3S,4R)-3-amino-4-(2-hydroxyethyl)pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
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[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
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CID 112748457

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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (CID 110141051) is [(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.
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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is CC(C)Cc1cc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C)n(C)n1.
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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The InChIKey is FIFFZUWOMVNXJZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H34N4O/c1-15(2)13-16-14-17(23(5)21-16)19(25)24-12-8-10-20(3)18(24)9-6-7-11-22(20)4/h14-15,18H,6-13H2,1-5H3/t18-,20-/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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
[(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 has a molecular weight of 346.52 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 110141051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).