[(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

C24H34N2O3 — CID 72878062

IUPAC[(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
SMILESCOc1ccc(/C=C/CN2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)cc1
InChIInChI=1S/C24H34N2O3/c1-29-22-10-8-19(9-11-22)5-4-14-25-15-12-24(28)13-16-26(18-21(24)17-25)23(27)20-6-2-3-7-20/h4-5,8-11,20-21,28H,2-3,6-7,12-18H2,1H3/b5-4+/t21-,24-/m1/s1
InChIKeySZTRHULWCWCOAF-NQSYBFAHSA-N
MW398.55 g/mol
LogP3.18
Rot. Bonds5

About [(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

[(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 (PubChem CID 72878062) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID72878062
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name[(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
SMILESCOc1ccc(/C=C/CN2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)cc1
InChIInChI=1S/C24H34N2O3/c1-29-22-10-8-19(9-11-22)5-4-14-25-15-12-24(28)13-16-26(18-21(24)17-25)23(27)20-6-2-3-7-20/h4-5,8-11,20-21,28H,2-3,6-7,12-18H2,1H3/b5-4+/t21-,24-/m1/s1
InChIKeySZTRHULWCWCOAF-NQSYBFAHSA-N
XLogP3.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
(3S,4S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methylpiperidine-3,4-diol
CID 72897547
[(4aR,8aR)-4a-hydroxy-7-(2-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72931009
[(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-[(2,4,5-trimethylphenyl)methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72837710
[(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
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70771000
[(4aR,8aR)-7-(furan-2-ylmethyl)-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 72912623
[(4aS,8aS)-4a-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone
CID 133134930
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
[(3S)-3-ethyl-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methanol
CID 97129799

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(/C=C/CN2CC[C@@]3(O)CCN(C(=O)C4CCCC4)C[C@H]3C2)cc1.
What is the InChIKey of [(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?
The InChIKey is SZTRHULWCWCOAF-NQSYBFAHSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-29-22-10-8-19(9-11-22)5-4-14-25-15-12-24(28)13-16-26(18-21(24)17-25)23(27)20-6-2-3-7-20/h4-5,8-11,20-21,28H,2-3,6-7,12-18H2,1H3/b5-4+/t21-,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.55 g/mol, XLogP of 3.18, 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-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone is sourced from PubChem (CID 72878062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).