1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C18H30N4O — CID 110124474

IUPAC1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCC[C@H]3CNCC[C@H]32)n1
InChIInChI=1S/C18H30N4O/c1-14-12-15(2)22(20-14)11-5-7-18(23)21-10-4-3-6-16-13-19-9-8-17(16)21/h12,16-17,19H,3-11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyCETOHKPRAACLGX-DLBZAZTESA-N
MW318.46 g/mol
LogP2.27
Rot. Bonds4

About 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 110124474) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID110124474
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCC[C@H]3CNCC[C@H]32)n1
InChIInChI=1S/C18H30N4O/c1-14-12-15(2)22(20-14)11-5-7-18(23)21-10-4-3-6-16-13-19-9-8-17(16)21/h12,16-17,19H,3-11,13H2,1-2H3/t16-,17+/m0/s1
InChIKeyCETOHKPRAACLGX-DLBZAZTESA-N
XLogP2.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 136586378
4-(3,5-dimethylpyrazol-1-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]butan-1-one
CID 56887679
1-(2-piperidin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 60978651
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
CID 110158709
4-(3,5-dimethylpyrazol-1-yl)-1-[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 110108127
3-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262558
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110124472
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]butan-1-one
CID 124955437
1-(2-piperidin-3-ylpyrrolidin-1-yl)propan-1-one
CID 60979351
1,4-bis(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 102166636
4-(3,5-dimethylpyrazol-1-yl)-1-[(2S)-2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]butan-1-one
CID 124940123
4-(3,5-dimethylpyrazol-1-yl)-1-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 110224842

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 110124474) is 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCCC[C@H]3CNCC[C@H]32)n1.
What is the InChIKey of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is CETOHKPRAACLGX-DLBZAZTESA-N. The full InChI is InChI=1S/C18H30N4O/c1-14-12-15(2)22(20-14)11-5-7-18(23)21-10-4-3-6-16-13-19-9-8-17(16)21/h12,16-17,19H,3-11,13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 110124474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).