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

C22H32N2O3 — CID 72931009

IUPAC[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC[C@]2(O)CCN(CCOc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H32N2O3/c25-21(18-6-4-5-7-18)24-13-11-22(26)10-12-23(16-19(22)17-24)14-15-27-20-8-2-1-3-9-20/h1-3,8-9,18-19,26H,4-7,10-17H2/t19-,22-/m1/s1
InChIKeyLNKBFVNDZINUEH-DENIHFKCSA-N
MW372.51 g/mol
LogP2.54
Rot. Bonds5

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

[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (PubChem CID 72931009) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
PubChem CID72931009
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
SMILESO=C(C1CCCC1)N1CC[C@]2(O)CCN(CCOc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H32N2O3/c25-21(18-6-4-5-7-18)24-13-11-22(26)10-12-23(16-19(22)17-24)14-15-27-20-8-2-1-3-9-20/h1-3,8-9,18-19,26H,4-7,10-17H2/t19-,22-/m1/s1
InChIKeyLNKBFVNDZINUEH-DENIHFKCSA-N
XLogP2.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone with MolForge

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Related Compounds

cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
[(4aR,8aR)-7-[(2,3-difluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72853574
[(4aR,8aR)-7-(furan-2-ylmethyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72912623
[(4aR,8aR)-4a-hydroxy-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72878062
[(4aR,8aR)-4a-hydroxy-7-[(3-methylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72899974
[(4aR,8aR)-4a-hydroxy-7-[3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 91940762
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
[(4aR,8aR)-4a-hydroxy-7-[(2,4,5-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72837710
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
[(4aS,8aS)-7-(1,2-dimethylpyrrole-3-carbonyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72840189
[(4aS,8aS)-7-[(2-chloro-5-fluorophenyl)methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133126999
1-[3-(4-hydroxy-4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 139006517

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The IUPAC name of [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone (CID 72931009) is [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone.
What is the SMILES notation for [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The canonical SMILES for [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is O=C(C1CCCC1)N1CC[C@]2(O)CCN(CCOc3ccccc3)C[C@@H]2C1.
What is the InChIKey of [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
The InChIKey is LNKBFVNDZINUEH-DENIHFKCSA-N. The full InChI is InChI=1S/C22H32N2O3/c25-21(18-6-4-5-7-18)24-13-11-22(26)10-12-23(16-19(22)17-24)14-15-27-20-8-2-1-3-9-20/h1-3,8-9,18-19,26H,4-7,10-17H2/t19-,22-/m1/s1.
What are the key properties of [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone?
[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone has a molecular weight of 372.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 72931009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).