(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H21N3O4 — CID 120683411

IUPAC(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1cccnc1
InChIInChI=1S/C21H21N3O4/c25-18(15-5-3-9-22-11-15)23-17-7-1-4-14(10-17)19(26)24-12-16-6-2-8-21(16,13-24)20(27)28/h1,3-5,7,9-11,16H,2,6,8,12-13H2,(H,23,25)(H,27,28)/t16-,21+/m0/s1
InChIKeyZMTCGEHJRSJUDU-HRAATJIYSA-N
MW379.42 g/mol
LogP2.66
Rot. Bonds4

About (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683411) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683411
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1cccnc1
InChIInChI=1S/C21H21N3O4/c25-18(15-5-3-9-22-11-15)23-17-7-1-4-14(10-17)19(26)24-12-16-6-2-8-21(16,13-24)20(27)28/h1,3-5,7,9-11,16H,2,6,8,12-13H2,(H,23,25)(H,27,28)/t16-,21+/m0/s1
InChIKeyZMTCGEHJRSJUDU-HRAATJIYSA-N
XLogP2.66
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
(3aS,6aR)-2-[3-(furan-2-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683754
(3aS,6aR)-2-(3-pyridin-4-yloxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682107
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
N-[3-(3-aminopiperidine-1-carbonyl)phenyl]pyridine-3-carboxamide;dihydrochloride
CID 119381577
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 55633554
(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682004
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683411) is (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1)c1cccnc1.
What is the InChIKey of (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ZMTCGEHJRSJUDU-HRAATJIYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-18(15-5-3-9-22-11-15)23-17-7-1-4-14(10-17)19(26)24-12-16-6-2-8-21(16,13-24)20(27)28/h1,3-5,7,9-11,16H,2,6,8,12-13H2,(H,23,25)(H,27,28)/t16-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).