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

C21H25N3O4 — CID 135112785

IUPAC(4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-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)c3cc4ccccc4n(C)c3=O)C[C@@H]12
InChIInChI=1S/C21H25N3O4/c1-22-10-5-8-21(20(27)28)9-11-24(13-17(21)22)19(26)15-12-14-6-3-4-7-16(14)23(2)18(15)25/h3-4,6-7,12,17H,5,8-11,13H2,1-2H3,(H,27,28)/t17-,21+/m1/s1
InChIKeySMYMPTGFVQXKNI-UTKZUKDTSA-N
MW383.45 g/mol
LogP1.55
Rot. Bonds2

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

(4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135112785) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-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-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135112785
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-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)c3cc4ccccc4n(C)c3=O)C[C@@H]12
InChIInChI=1S/C21H25N3O4/c1-22-10-5-8-21(20(27)28)9-11-24(13-17(21)22)19(26)15-12-14-6-3-4-7-16(14)23(2)18(15)25/h3-4,6-7,12,17H,5,8-11,13H2,1-2H3,(H,27,28)/t17-,21+/m1/s1
InChIKeySMYMPTGFVQXKNI-UTKZUKDTSA-N
XLogP1.55
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
(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
(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-(2,6-dimethylquinoline-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135114316
(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
(3R,4S)-4-hydroxy-1-(1-methyl-2-oxoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 165422453
3-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-1-methylquinolin-2-one
CID 164693779
(4aS,8aS)-7-(5-chloro-2-methoxybenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135114307
(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)-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)-7-(4-carbamoylbenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154918068

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-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-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135112785) is (4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-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-methyl-2-oxoquinoline-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-methyl-2-oxoquinoline-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)c3cc4ccccc4n(C)c3=O)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is SMYMPTGFVQXKNI-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-22-10-5-8-21(20(27)28)9-11-24(13-17(21)22)19(26)15-12-14-6-3-4-7-16(14)23(2)18(15)25/h3-4,6-7,12,17H,5,8-11,13H2,1-2H3,(H,27,28)/t17-,21+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 1.55, 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-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135112785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).