(3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H20N4O3 — CID 122088362

IUPAC(3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc2[nH]ncc12
InChIInChI=1S/C17H20N4O3/c1-10-5-12(6-14-13(10)7-18-20-14)19-16(24)21-8-11-3-2-4-17(11,9-21)15(22)23/h5-7,11H,2-4,8-9H2,1H3,(H,18,20)(H,19,24)(H,22,23)/t11-,17+/m0/s1
InChIKeyOXPWLGQBXDLDCJ-APPDUMDISA-N
MW328.37 g/mol
LogP2.59
Rot. Bonds2

About (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122088362) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122088362
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc2[nH]ncc12
InChIInChI=1S/C17H20N4O3/c1-10-5-12(6-14-13(10)7-18-20-14)19-16(24)21-8-11-3-2-4-17(11,9-21)15(22)23/h5-7,11H,2-4,8-9H2,1H3,(H,18,20)(H,19,24)(H,22,23)/t11-,17+/m0/s1
InChIKeyOXPWLGQBXDLDCJ-APPDUMDISA-N
XLogP2.59
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998
(3aS,6aR)-2-[(8-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094303
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[[4-methyl-3-(tetrazol-1-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075651
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093492
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122088362) is (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1cc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc2[nH]ncc12.
What is the InChIKey of (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OXPWLGQBXDLDCJ-APPDUMDISA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10-5-12(6-14-13(10)7-18-20-14)19-16(24)21-8-11-3-2-4-17(11,9-21)15(22)23/h5-7,11H,2-4,8-9H2,1H3,(H,18,20)(H,19,24)(H,22,23)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-methyl-1H-indazol-6-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122088362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).