(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C20H26N2O3 — CID 99825939

IUPAC(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1ccc(C(=O)N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(O)c1
InChIInChI=1S/C20H26N2O3/c1-2-13-3-7-16(18(23)11-13)20(25)21-10-9-17-14(12-21)4-8-19(24)22(17)15-5-6-15/h3,7,11,14-15,17,23H,2,4-6,8-10,12H2,1H3/t14-,17-/m0/s1
InChIKeyBWOFJESENFQYAR-YOEHRIQHSA-N
MW342.44 g/mol
LogP2.57
Rot. Bonds3

About (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 99825939) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID99825939
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1ccc(C(=O)N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(O)c1
InChIInChI=1S/C20H26N2O3/c1-2-13-3-7-16(18(23)11-13)20(25)21-10-9-17-14(12-21)4-8-19(24)22(17)15-5-6-15/h3,7,11,14-15,17,23H,2,4-6,8-10,12H2,1H3/t14-,17-/m0/s1
InChIKeyBWOFJESENFQYAR-YOEHRIQHSA-N
XLogP2.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-2-methylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97250823
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-3-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97330047
6-(3-aminobutanoyl)-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 120873379
(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97239144
4-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl)-1H-pyrrole-2-carboxamide
CID 166191338
1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 75387005
(4aS,8aS)-1-cyclopropyl-6-(4,6-dimethyl-1H-indole-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97239150
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(4-fluoro-2-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169412847
(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97074494
(4aS,8aS)-6-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 124841193
(4-ethyl-2-hydroxyphenyl)-[4-(2-methylanilino)piperidin-1-yl]methanone
CID 167744134

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 99825939) is (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1ccc(C(=O)N2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c(O)c1.
What is the InChIKey of (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is BWOFJESENFQYAR-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-2-13-3-7-16(18(23)11-13)20(25)21-10-9-17-14(12-21)4-8-19(24)22(17)15-5-6-15/h3,7,11,14-15,17,23H,2,4-6,8-10,12H2,1H3/t14-,17-/m0/s1.
What are the key properties of (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 99825939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).