[(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone

C21H30N2O2 — CID 72935144

IUPAC[(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
SMILESCc1ccccc1CN1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1
InChIInChI=1S/C21H30N2O2/c1-16-5-2-3-6-18(16)13-22-11-9-21(25)10-12-23(15-19(21)14-22)20(24)17-7-4-8-17/h2-3,5-6,17,19,25H,4,7-15H2,1H3/t19-,21-/m1/s1
InChIKeyRUZDJZLQKCVMJX-TZIWHRDSSA-N
MW342.48 g/mol
LogP2.58
Rot. Bonds3

About [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone

[(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone (PubChem CID 72935144) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
PubChem CID72935144
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
SMILESCc1ccccc1CN1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1
InChIInChI=1S/C21H30N2O2/c1-16-5-2-3-6-18(16)13-22-11-9-21(25)10-12-23(15-19(21)14-22)20(24)17-7-4-8-17/h2-3,5-6,17,19,25H,4,7-15H2,1H3/t19-,21-/m1/s1
InChIKeyRUZDJZLQKCVMJX-TZIWHRDSSA-N
XLogP2.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone 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

2-[(1-Phenylmethyl-4-piperidyl)carbonyl]-1,2,3,4-tetrahydroisoquinoline
CID 14405661
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,3-dimethylbutanamide
CID 14107044
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 134152436
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-bis(2-methylpropyl)piperidine-1-sulfonamide
CID 4087010
3-Methyl-1-(2-1,2,3,4-tetrahydroisoquinolyl)butan-1-one
CID 2904069
(11bS)-2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118714130
(4aR*,8aR*)-7-(2-ethylbenzyl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide
CID 72874080
(4aS*,8aS*)-2-[(5-fluoro-2-methylphenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72902603
(4aS*,8aS*)-2-acetyl-7-[4-(4-fluorophenyl)butanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol
CID 72925723
N-benzyl-3-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methyl-1-piperidinyl]-N-methylpropanamide
CID 72933269
2-(3-oxocyclobutanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118714128

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
The IUPAC name of [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone (CID 72935144) is [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone is Cc1ccccc1CN1CC[C@@]2(O)CCN(C(=O)C3CCC3)C[C@H]2C1.
What is the InChIKey of [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
The InChIKey is RUZDJZLQKCVMJX-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16-5-2-3-6-18(16)13-22-11-9-21(25)10-12-23(15-19(21)14-22)20(24)17-7-4-8-17/h2-3,5-6,17,19,25H,4,7-15H2,1H3/t19-,21-/m1/s1.
What are the key properties of [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone?
[(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone has a molecular weight of 342.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4a-hydroxy-7-[(2-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 72935144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).