(3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H23N3O3 — CID 122063399

IUPAC(3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CC1)c1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc2ccccc12
InChIInChI=1S/C21H23N3O3/c25-19(22-14-7-8-14)16-10-18(23-17-6-2-1-5-15(16)17)24-11-13-4-3-9-21(13,12-24)20(26)27/h1-2,5-6,10,13-14H,3-4,7-9,11-12H2,(H,22,25)(H,26,27)/t13-,21+/m0/s1
InChIKeyXZEKUSDJZJQPDA-YEJXKQKISA-N
MW365.43 g/mol
LogP2.82
Rot. Bonds4

About (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063399) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063399
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CC1)c1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc2ccccc12
InChIInChI=1S/C21H23N3O3/c25-19(22-14-7-8-14)16-10-18(23-17-6-2-1-5-15(16)17)24-11-13-4-3-9-21(13,12-24)20(26)27/h1-2,5-6,10,13-14H,3-4,7-9,11-12H2,(H,22,25)(H,26,27)/t13-,21+/m0/s1
InChIKeyXZEKUSDJZJQPDA-YEJXKQKISA-N
XLogP2.82
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-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

N-cyclopropyl-2-[3-(phenylcarbamoyl)piperidin-1-yl]quinoline-4-carboxamide
CID 134032376
N-cyclopropyl-2-(2-phenylpyrrolidin-1-yl)quinoline-4-carboxamide
CID 112812673
N-cyclopropyl-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]quinoline-4-carboxamide
CID 133486230
(3aS,6aR)-2-(6-phenylpyrazin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063245
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
N-cyclopropyl-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]quinoline-4-carboxamide
CID 133281334
N-cyclopropyl-2-[2-(2-methylphenyl)morpholin-4-yl]quinoline-4-carboxamide
CID 133354287
2-methyl-N-[(3S)-pyrrolidin-3-yl]quinoline-4-carboxamide
CID 79689593
N-(azepan-4-yl)-2-methylquinoline-4-carboxamide
CID 105058000
N-piperidin-4-yl-2-pyridin-4-ylquinoline-4-carboxamide
CID 119388190
N-(4-hydroxycyclohexyl)-2-phenylquinoline-4-carboxamide
CID 78767510
N-cyclopropyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 757672

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063399) is (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC1CC1)c1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)nc2ccccc12.
What is the InChIKey of (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XZEKUSDJZJQPDA-YEJXKQKISA-N. The full InChI is InChI=1S/C21H23N3O3/c25-19(22-14-7-8-14)16-10-18(23-17-6-2-1-5-15(16)17)24-11-13-4-3-9-21(13,12-24)20(26)27/h1-2,5-6,10,13-14H,3-4,7-9,11-12H2,(H,22,25)(H,26,27)/t13-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(cyclopropylcarbamoyl)quinolin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).