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

C20H25N3O3 — CID 56913445

IUPAC(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C20H25N3O3/c24-11-1-9-23-18-7-10-22(13-16(18)3-5-19(23)25)20(26)15-2-4-17-14(12-15)6-8-21-17/h2,4,6,8,12,16,18,21,24H,1,3,5,7,9-11,13H2/t16-,18+/m0/s1
InChIKeyFCTOOVYIRKKVCA-FUHWJXTLSA-N
MW355.44 g/mol
LogP2.00
Rot. Bonds4

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

(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56913445) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56913445
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1ccc2[nH]ccc2c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1
InChIInChI=1S/C20H25N3O3/c24-11-1-9-23-18-7-10-22(13-16(18)3-5-19(23)25)20(26)15-2-4-17-14(12-15)6-8-21-17/h2,4,6,8,12,16,18,21,24H,1,3,5,7,9-11,13H2/t16-,18+/m0/s1
InChIKeyFCTOOVYIRKKVCA-FUHWJXTLSA-N
XLogP2.00
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-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-(1H-indol-5-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70717355
(4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56911999
(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-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 115775238
(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
(4aR,8aS)-1-[3-(dimethylamino)propyl]-6-[4-(4-methylphenyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56852465
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1H-indole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169421107
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154892014
(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-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56916408
1H-indol-5-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185245

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (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) is (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-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-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1ccc2[nH]ccc2c1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1.
What is the InChIKey of (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is FCTOOVYIRKKVCA-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-11-1-9-23-18-7-10-22(13-16(18)3-5-19(23)25)20(26)15-2-4-17-14(12-15)6-8-21-17/h2,4,6,8,12,16,18,21,24H,1,3,5,7,9-11,13H2/t16-,18+/m0/s1.
What are the key properties of (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 355.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(3-hydroxypropyl)-6-(1H-indole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56913445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).