[(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

C23H32N2O3 — CID 91940762

IUPAC[(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
SMILESCOc1ccc(C=CCN2CC[C@@]3(O)CCN(C(=O)C4CCC4)C[C@H]3C2)cc1
InChIInChI=1S/C23H32N2O3/c1-28-21-9-7-18(8-10-21)4-3-13-24-14-11-23(27)12-15-25(17-20(23)16-24)22(26)19-5-2-6-19/h3-4,7-10,19-20,27H,2,5-6,11-17H2,1H3/t20-,23-/m1/s1
InChIKeyWAHIXZMBTDHGBH-NFBKMPQASA-N
MW384.52 g/mol
LogP2.79
Rot. Bonds5

About [(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

[(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 (PubChem CID 91940762) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91940762
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[(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
SMILESCOc1ccc(C=CCN2CC[C@@]3(O)CCN(C(=O)C4CCC4)C[C@H]3C2)cc1
InChIInChI=1S/C23H32N2O3/c1-28-21-9-7-18(8-10-21)4-3-13-24-14-11-23(27)12-15-25(17-20(23)16-24)22(26)19-5-2-6-19/h3-4,7-10,19-20,27H,2,5-6,11-17H2,1H3/t20-,23-/m1/s1
InChIKeyWAHIXZMBTDHGBH-NFBKMPQASA-N
XLogP2.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
(3S,4S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methylpiperidine-3,4-diol
CID 72897547
[(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-phenoxyethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclopentylmethanone
CID 72931009
[(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
[(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
1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70771000
[(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
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C=CCN2CC[C@@]3(O)CCN(C(=O)C4CCC4)C[C@H]3C2)cc1.
What is the InChIKey of [(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?
The InChIKey is WAHIXZMBTDHGBH-NFBKMPQASA-N. The full InChI is InChI=1S/C23H32N2O3/c1-28-21-9-7-18(8-10-21)4-3-13-24-14-11-23(27)12-15-25(17-20(23)16-24)22(26)19-5-2-6-19/h3-4,7-10,19-20,27H,2,5-6,11-17H2,1H3/t20-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 384.52 g/mol, XLogP of 2.79, 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-[3-(4-methoxyphenyl)prop-2-enyl]-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-cyclobutylmethanone is sourced from PubChem (CID 91940762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).