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

C21H28N2O3 — CID 56903468

IUPAC(4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(C(=O)C3(c4ccccc4)CC3)CC[C@H]2N1CCCO
InChIInChI=1S/C21H28N2O3/c24-14-4-12-23-18-9-13-22(15-16(18)7-8-19(23)25)20(26)21(10-11-21)17-5-2-1-3-6-17/h1-3,5-6,16,18,24H,4,7-15H2/t16-,18+/m0/s1
InChIKeyOFSYMTQRMNLOHW-FUHWJXTLSA-N
MW356.47 g/mol
LogP1.94
Rot. Bonds5

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

(4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56903468) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56903468
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@H]2CN(C(=O)C3(c4ccccc4)CC3)CC[C@H]2N1CCCO
InChIInChI=1S/C21H28N2O3/c24-14-4-12-23-18-9-13-22(15-16(18)7-8-19(23)25)20(26)21(10-11-21)17-5-2-1-3-6-17/h1-3,5-6,16,18,24H,4,7-15H2/t16-,18+/m0/s1
InChIKeyOFSYMTQRMNLOHW-FUHWJXTLSA-N
XLogP1.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one 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

(4aS,8aR)-1-(4-hydroxybutyl)-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913416
(4aS,8aR)-1-(4-hydroxybutyl)-6-[3-(4-hydroxyphenyl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734634
(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916742
(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56913445
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
(4aR,8aS)-1-(3-hydroxypropyl)-6-(2-methoxypyridine-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164632194
(4aS,8aR)-6-(2-ethylpyrazole-3-carbonyl)-1-(4-hydroxybutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903159
(4aS,8aR)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56911310
[(3S)-3-aminopyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119934201
(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915608
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56903468) is (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@H]2CN(C(=O)C3(c4ccccc4)CC3)CC[C@H]2N1CCCO.
What is the InChIKey of (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is OFSYMTQRMNLOHW-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-14-4-12-23-18-9-13-22(15-16(18)7-8-19(23)25)20(26)21(10-11-21)17-5-2-1-3-6-17/h1-3,5-6,16,18,24H,4,7-15H2/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 356.47 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-hydroxypropyl)-6-(1-phenylcyclopropanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56903468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).