[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone

C16H23N3O — CID 110124578

IUPAC[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3NCCCC[C@H]3C2)cn1
InChIInChI=1S/C16H23N3O/c1-12-5-6-13(10-18-12)16(20)19-9-7-15-14(11-19)4-2-3-8-17-15/h5-6,10,14-15,17H,2-4,7-9,11H2,1H3/t14-,15+/m0/s1
InChIKeyZAQZOFKTLKZNAU-LSDHHAIUSA-N
MW273.38 g/mol
LogP1.99
Rot. Bonds1

About [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone

[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 110124578) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID110124578
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@H]3NCCCC[C@H]3C2)cn1
InChIInChI=1S/C16H23N3O/c1-12-5-6-13(10-18-12)16(20)19-9-7-15-14(11-19)4-2-3-8-17-15/h5-6,10,14-15,17H,2-4,7-9,11H2,1H3/t14-,15+/m0/s1
InChIKeyZAQZOFKTLKZNAU-LSDHHAIUSA-N
XLogP1.99
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone 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

(6-methyl-3-pyridinyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119999664
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110124580
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 146042324
(3,5-dimethylphenyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 60979101
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912
(4-methylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259067
1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190
(5-hydroxy-3-pyridinyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63851017

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone (CID 110124578) is [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CC[C@H]3NCCCC[C@H]3C2)cn1.
What is the InChIKey of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is ZAQZOFKTLKZNAU-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-5-6-13(10-18-12)16(20)19-9-7-15-14(11-19)4-2-3-8-17-15/h5-6,10,14-15,17H,2-4,7-9,11H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone?
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 273.38 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 110124578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).