(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H17N3O3 — CID 120683220

IUPAC(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1c[nH]c2ncccc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17N3O3/c20-14(12-7-18-13-11(12)4-2-6-17-13)19-8-10-3-1-5-16(10,9-19)15(21)22/h2,4,6-7,10H,1,3,5,8-9H2,(H,17,18)(H,21,22)/t10-,16+/m0/s1
InChIKeyVYOHGFLNQOVJDL-MGPLVRAMSA-N
MW299.33 g/mol
LogP1.89
Rot. Bonds2

About (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683220) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683220
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1c[nH]c2ncccc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17N3O3/c20-14(12-7-18-13-11(12)4-2-6-17-13)19-8-10-3-1-5-16(10,9-19)15(21)22/h2,4,6-7,10H,1,3,5,8-9H2,(H,17,18)(H,21,22)/t10-,16+/m0/s1
InChIKeyVYOHGFLNQOVJDL-MGPLVRAMSA-N
XLogP1.89
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679300
(4-aminopiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474946
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683548
(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683411
(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682919
(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683647
(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122111349
1,4-diazepan-1-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474945
methyl (3aR,6aS)-2-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylate
CID 99718425
(3aS,6aR)-2-(3-pyridin-4-yloxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682107

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683220) is (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1c[nH]c2ncccc12)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VYOHGFLNQOVJDL-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-14(12-7-18-13-11(12)4-2-6-17-13)19-8-10-3-1-5-16(10,9-19)15(21)22/h2,4,6-7,10H,1,3,5,8-9H2,(H,17,18)(H,21,22)/t10-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).