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

C22H25N3O4 — CID 122013498

IUPAC(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC(Cn1ccccc1=O)c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C22H25N3O4/c26-19-10-4-5-12-24(19)14-18(16-7-2-1-3-8-16)23-21(29)25-13-17-9-6-11-22(17,15-25)20(27)28/h1-5,7-8,10,12,17-18H,6,9,11,13-15H2,(H,23,29)(H,27,28)/t17-,18?,22+/m0/s1
InChIKeyNXICUCGYMXPDNK-UMJFLEMOSA-N
MW395.46 g/mol
LogP2.49
Rot. Bonds5

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

(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122013498) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122013498
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC(Cn1ccccc1=O)c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C22H25N3O4/c26-19-10-4-5-12-24(19)14-18(16-7-2-1-3-8-16)23-21(29)25-13-17-9-6-11-22(17,15-25)20(27)28/h1-5,7-8,10,12,17-18H,6,9,11,13-15H2,(H,23,29)(H,27,28)/t17-,18?,22+/m0/s1
InChIKeyNXICUCGYMXPDNK-UMJFLEMOSA-N
XLogP2.49
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-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-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
CID 138022708
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014618
(3aS,6aR)-2-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013276
(3aS,6aR)-2-[2-(3-methylbutanoylamino)-2-phenylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682711
(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680915
(3aS,6aR)-2-[[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010355
(3aS,6aR)-2-[di(cyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014136
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015437
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122013498) is (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC(Cn1ccccc1=O)c1ccccc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NXICUCGYMXPDNK-UMJFLEMOSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-19-10-4-5-12-24(19)14-18(16-7-2-1-3-8-16)23-21(29)25-13-17-9-6-11-22(17,15-25)20(27)28/h1-5,7-8,10,12,17-18H,6,9,11,13-15H2,(H,23,29)(H,27,28)/t17-,18?,22+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122013498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).