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

C19H24N4O3S — CID 135092501

IUPAC(4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cc(-c4cccs4)nn3C)C[C@@H]12
InChIInChI=1S/C19H24N4O3S/c1-21-8-4-6-19(18(25)26)7-9-23(12-16(19)21)17(24)14-11-13(20-22(14)2)15-5-3-10-27-15/h3,5,10-11,16H,4,6-9,12H2,1-2H3,(H,25,26)/t16-,19+/m1/s1
InChIKeyVZWPATCGEYMBLX-APWZRJJASA-N
MW388.49 g/mol
LogP2.16
Rot. Bonds3

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

(4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135092501) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135092501
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cc(-c4cccs4)nn3C)C[C@@H]12
InChIInChI=1S/C19H24N4O3S/c1-21-8-4-6-19(18(25)26)7-9-23(12-16(19)21)17(24)14-11-13(20-22(14)2)15-5-3-10-27-15/h3,5,10-11,16H,4,6-9,12H2,1-2H3,(H,25,26)/t16-,19+/m1/s1
InChIKeyVZWPATCGEYMBLX-APWZRJJASA-N
XLogP2.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135092501) is (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(C(=O)c3cc(-c4cccs4)nn3C)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is VZWPATCGEYMBLX-APWZRJJASA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-21-8-4-6-19(18(25)26)7-9-23(12-16(19)21)17(24)14-11-13(20-22(14)2)15-5-3-10-27-15/h3,5,10-11,16H,4,6-9,12H2,1-2H3,(H,25,26)/t16-,19+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135092501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).