(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H18N4O3 — CID 50961222

IUPAC(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nc2ccncc2cc1C(=O)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H18N4O3/c1-10-13(4-11-5-18-3-2-14(11)20-10)15(22)21-7-12-6-19-8-17(12,9-21)16(23)24/h2-5,12,19H,6-9H2,1H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyRNTGXTGBLIYLDK-SJCJKPOMSA-N
MW326.36 g/mol
LogP0.68
Rot. Bonds2

About (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50961222) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50961222
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1nc2ccncc2cc1C(=O)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H18N4O3/c1-10-13(4-11-5-18-3-2-14(11)20-10)15(22)21-7-12-6-19-8-17(12,9-21)16(23)24/h2-5,12,19H,6-9H2,1H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyRNTGXTGBLIYLDK-SJCJKPOMSA-N
XLogP0.68
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118603
(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883542
(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949489
(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984042
(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
[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2,6-dimethylquinolin-3-yl)methanone
CID 162637105
(3aR,6aR)-5-pyridin-3-ylsulfonyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72844384
4-[(8aS)-5,5,8a-trimethyl-2-(2-methyl-1,6-naphthyridine-3-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 139312358
(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133119577
(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133126004
(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 46991228
(3aS,6aS)-5-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50968863

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50961222) is (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1nc2ccncc2cc1C(=O)N1C[C@@H]2CNC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RNTGXTGBLIYLDK-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-13(4-11-5-18-3-2-14(11)20-10)15(22)21-7-12-6-19-8-17(12,9-21)16(23)24/h2-5,12,19H,6-9H2,1H3,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50961222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).