(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H20ClN3O3 — CID 122063358

IUPAC(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C20H20ClN3O3/c21-15-4-1-5-16(9-15)23-18(25)13-6-7-17(22-10-13)24-11-14-3-2-8-20(14,12-24)19(26)27/h1,4-7,9-10,14H,2-3,8,11-12H2,(H,23,25)(H,26,27)/t14-,20+/m0/s1
InChIKeyQFFJGARCWROXNV-VBKZILBWSA-N
MW385.85 g/mol
LogP3.68
Rot. Bonds4

About (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063358) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063358
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1
InChIInChI=1S/C20H20ClN3O3/c21-15-4-1-5-16(9-15)23-18(25)13-6-7-17(22-10-13)24-11-14-3-2-8-20(14,12-24)19(26)27/h1,4-7,9-10,14H,2-3,8,11-12H2,(H,23,25)(H,26,27)/t14-,20+/m0/s1
InChIKeyQFFJGARCWROXNV-VBKZILBWSA-N
XLogP3.68
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-[5-(prop-2-ynylcarbamoyl)-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063342
N-(3-chlorophenyl)-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
CID 109159992
6-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 109155130
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445
N-(3-chlorophenyl)-2-(cycloheptylamino)pyrimidine-5-carboxamide
CID 109263215
6-(azetidin-1-yl)-5-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 25176419
4-N-(3-chlorophenyl)-1-N-cycloheptylbenzene-1,4-dicarboxamide
CID 109048558
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
N-(3-chlorophenyl)-6-[(3-methoxycyclohexyl)amino]pyridine-3-carboxamide
CID 133399410
6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 146153254
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091793

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063358) is (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1cccc(Cl)c1)c1ccc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is QFFJGARCWROXNV-VBKZILBWSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-15-4-1-5-16(9-15)23-18(25)13-6-7-17(22-10-13)24-11-14-3-2-8-20(14,12-24)19(26)27/h1,4-7,9-10,14H,2-3,8,11-12H2,(H,23,25)(H,26,27)/t14-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 385.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[5-[(3-chlorophenyl)carbamoyl]-2-pyridinyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).