(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H30N2O2 — CID 26400837

IUPAC(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCO)C2)cc1
InChIInChI=1S/C20H30N2O2/c1-2-16-4-6-17(7-5-16)14-21-12-10-19-18(15-21)8-9-20(24)22(19)11-3-13-23/h4-7,18-19,23H,2-3,8-15H2,1H3/t18-,19+/m1/s1
InChIKeyPJXGPCZXUKZNCZ-MOPGFXCFSA-N
MW330.47 g/mol
LogP2.44
Rot. Bonds6

About (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 26400837) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID26400837
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCO)C2)cc1
InChIInChI=1S/C20H30N2O2/c1-2-16-4-6-17(7-5-16)14-21-12-10-19-18(15-21)8-9-20(24)22(19)11-3-13-23/h4-7,18-19,23H,2-3,8-15H2,1H3/t18-,19+/m1/s1
InChIKeyPJXGPCZXUKZNCZ-MOPGFXCFSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,8aR)-1-(4-hydroxybutyl)-6-(1H-indol-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70717355
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898901
(4aS,8aR)-6-[(E)-hex-2-enyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902353
(4aS,8aR)-1-(3-hydroxypropyl)-6-[(2-propan-2-ylpyrimidin-4-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70709080
(4aS,8aR)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56902771
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(4aS,8aR)-1-(3-hydroxypropyl)-6-(piperidin-4-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154886105
(4aS,8aR)-1-[3-(dimethylamino)propyl]-6-(pyridin-3-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133116816
(4aS,8aR)-1-butyl-6-(3-methylbut-2-enyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133118456
(4aS,8aR)-6-[[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70732645
(4aR,8aS)-1-[2-(2-methoxyphenyl)ethyl]-6-[(4-phenylphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56858140
(4aS,8aR)-6-[(2-ethylpyrimidin-4-yl)methyl]-1-(3-methoxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56883810

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 26400837) is (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCO)C2)cc1.
What is the InChIKey of (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is PJXGPCZXUKZNCZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-2-16-4-6-17(7-5-16)14-21-12-10-19-18(15-21)8-9-20(24)22(19)11-3-13-23/h4-7,18-19,23H,2-3,8-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 330.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26400837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).