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

C16H22N2O5S — CID 154915629

IUPAC(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccsc3)C[C@@H]12.O=CO
InChIInChI=1S/C15H20N2O3S.CH2O2/c1-16-6-2-4-15(14(19)20)5-7-17(9-12(15)16)13(18)11-3-8-21-10-11;2-1-3/h3,8,10,12H,2,4-7,9H2,1H3,(H,19,20);1H,(H,2,3)/t12-,15+;/m1./s1
InChIKeyBCARBJRXEHOOQS-YLCXCWDSSA-N
MW354.43 g/mol
LogP1.46
Rot. Bonds2

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

(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid (PubChem CID 154915629) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
PubChem CID154915629
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccsc3)C[C@@H]12.O=CO
InChIInChI=1S/C15H20N2O3S.CH2O2/c1-16-6-2-4-15(14(19)20)5-7-17(9-12(15)16)13(18)11-3-8-21-10-11;2-1-3/h3,8,10,12H,2,4-7,9H2,1H3,(H,19,20);1H,(H,2,3)/t12-,15+;/m1./s1
InChIKeyBCARBJRXEHOOQS-YLCXCWDSSA-N
XLogP1.46
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(3aS,8aS)-2-methyl-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124803374
(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
(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135117078
(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-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135099113
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
(3aS,8aS)-2-(2-methoxyethyl)-5-(thiophene-3-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124790409
(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)-1-methyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135104882
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid?
The IUPAC name of (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) is (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid is CN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccsc3)C[C@@H]12.O=CO.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid?
The InChIKey is BCARBJRXEHOOQS-YLCXCWDSSA-N. The full InChI is InChI=1S/C15H20N2O3S.CH2O2/c1-16-6-2-4-15(14(19)20)5-7-17(9-12(15)16)13(18)11-3-8-21-10-11;2-1-3/h3,8,10,12H,2,4-7,9H2,1H3,(H,19,20);1H,(H,2,3)/t12-,15+;/m1./s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid?
(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid has a molecular weight of 354.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid is sourced from PubChem (CID 154915629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).