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

C20H25N3O3 — CID 135099113

IUPAC(4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccc4ccn(C)c4c3)C[C@@H]12
InChIInChI=1S/C20H25N3O3/c1-21-10-6-14-4-5-15(12-16(14)21)18(24)23-11-8-20(19(25)26)7-3-9-22(2)17(20)13-23/h4-6,10,12,17H,3,7-9,11,13H2,1-2H3,(H,25,26)/t17-,20+/m1/s1
InChIKeyACUUITWUJOCTHN-XLIONFOSSA-N
MW355.44 g/mol
LogP2.19
Rot. Bonds2

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

(4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135099113) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(1-methylindole-6-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-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135099113
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccc4ccn(C)c4c3)C[C@@H]12
InChIInChI=1S/C20H25N3O3/c1-21-10-6-14-4-5-15(12-16(14)21)18(24)23-11-8-20(19(25)26)7-3-9-22(2)17(20)13-23/h4-6,10,12,17H,3,7-9,11,13H2,1-2H3,(H,25,26)/t17-,20+/m1/s1
InChIKeyACUUITWUJOCTHN-XLIONFOSSA-N
XLogP2.19
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-1-methyl-7-(1-methylindole-6-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)-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-(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-(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-(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-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112785
(3-hydroxypyrrolidin-1-yl)-(1-methylindol-6-yl)methanone
CID 112530732
(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)-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)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
(3-aminopyrrolidin-1-yl)-(1-methylindol-6-yl)methanone
CID 112530856
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-(1-methylindole-6-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-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135099113) is (4aS,8aS)-1-methyl-7-(1-methylindole-6-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-methylindole-6-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-methylindole-6-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)c3ccc4ccn(C)c4c3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is ACUUITWUJOCTHN-XLIONFOSSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-21-10-6-14-4-5-15(12-16(14)21)18(24)23-11-8-20(19(25)26)7-3-9-22(2)17(20)13-23/h4-6,10,12,17H,3,7-9,11,13H2,1-2H3,(H,25,26)/t17-,20+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135099113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).