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

C19H24N4O3 — CID 135114496

IUPAC(4aS,8aS)-1-methyl-7-(1-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3nn(C)c4ccccc34)C[C@@H]12
InChIInChI=1S/C19H24N4O3/c1-21-10-5-8-19(18(25)26)9-11-23(12-15(19)21)17(24)16-13-6-3-4-7-14(13)22(2)20-16/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,25,26)/t15-,19+/m1/s1
InChIKeyGMAFDTVKGLSPNI-BEFAXECRSA-N
MW356.43 g/mol
LogP1.58
Rot. Bonds2

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

(4aS,8aS)-1-methyl-7-(1-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135114496) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(1-methylindazole-3-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-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135114496
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(4aS,8aS)-1-methyl-7-(1-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3nn(C)c4ccccc34)C[C@@H]12
InChIInChI=1S/C19H24N4O3/c1-21-10-5-8-19(18(25)26)9-11-23(12-15(19)21)17(24)16-13-6-3-4-7-14(13)22(2)20-16/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,25,26)/t15-,19+/m1/s1
InChIKeyGMAFDTVKGLSPNI-BEFAXECRSA-N
XLogP1.58
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-1-methyl-7-(1-methylindazole-3-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-methylindazole-3-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-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135114496) is (4aS,8aS)-1-methyl-7-(1-methylindazole-3-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-methylindazole-3-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-methylindazole-3-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)c3nn(C)c4ccccc34)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(1-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is GMAFDTVKGLSPNI-BEFAXECRSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-21-10-5-8-19(18(25)26)9-11-23(12-15(19)21)17(24)16-13-6-3-4-7-14(13)22(2)20-16/h3-4,6-7,15H,5,8-12H2,1-2H3,(H,25,26)/t15-,19+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(1-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-(1-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 356.43 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-(1-methylindazole-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135114496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).