(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C19H27N3O4 — CID 135095249

IUPAC(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1C
InChIInChI=1S/C19H27N3O4/c1-11-15(12(2)20-16(11)13(3)23)17(24)22-9-7-19(18(25)26)6-5-8-21(4)14(19)10-22/h14,20H,5-10H2,1-4H3,(H,25,26)/t14-,19+/m1/s1
InChIKeySESKHLYTYQSNOR-KUHUBIRLSA-N
MW361.44 g/mol
LogP1.85
Rot. Bonds3

About (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135095249) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135095249
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1C
InChIInChI=1S/C19H27N3O4/c1-11-15(12(2)20-16(11)13(3)23)17(24)22-9-7-19(18(25)26)6-5-8-21(4)14(19)10-22/h14,20H,5-10H2,1-4H3,(H,25,26)/t14-,19+/m1/s1
InChIKeySESKHLYTYQSNOR-KUHUBIRLSA-N
XLogP1.85
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

1-[4-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]ethanone
CID 133109471
(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094326
(4aS,8aS)-7-(4-carbamoylbenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154918068
2-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 45198082
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
(4aS,8aS)-1-methyl-7-[2-(4-methylsulfonylphenyl)acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135103539
(4aS,8aS)-1-methyl-7-(4-piperidin-1-ylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135111629
(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154915629
(4aS,8aS)-1-methyl-7-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112905
3,5-dimethyl-4-(1-oxa-9-azaspiro[4.6]undecane-9-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 74247837
(4aS,8aS)-1-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092488

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135095249) is (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@]3(C(=O)O)CCCN(C)[C@@H]3C2)c1C.
What is the InChIKey of (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is SESKHLYTYQSNOR-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-11-15(12(2)20-16(11)13(3)23)17(24)22-9-7-19(18(25)26)6-5-8-21(4)14(19)10-22/h14,20H,5-10H2,1-4H3,(H,25,26)/t14-,19+/m1/s1.
What are the key properties of (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135095249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).