1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

C26H28N4O3 — CID 138563038

IUPAC1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cccc(-c2ccccc2)c1)C1C[C@@H]2CN(C(=O)n3ccc(C(=O)O)n3)C[C@@H]2C1
InChIInChI=1S/C26H28N4O3/c1-28(15-18-6-5-9-20(12-18)19-7-3-2-4-8-19)23-13-21-16-29(17-22(21)14-23)26(33)30-11-10-24(27-30)25(31)32/h2-12,21-23H,13-17H2,1H3,(H,31,32)/t21-,22+,23?
InChIKeyFVBSCVZVEYUZQG-AIZNXBIQSA-N
MW444.54 g/mol
LogP4.06
Rot. Bonds5

About 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 138563038) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
PubChem CID138563038
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cccc(-c2ccccc2)c1)C1C[C@@H]2CN(C(=O)n3ccc(C(=O)O)n3)C[C@@H]2C1
InChIInChI=1S/C26H28N4O3/c1-28(15-18-6-5-9-20(12-18)19-7-3-2-4-8-19)23-13-21-16-29(17-22(21)14-23)26(33)30-11-10-24(27-30)25(31)32/h2-12,21-23H,13-17H2,1H3,(H,31,32)/t21-,22+,23?
InChIKeyFVBSCVZVEYUZQG-AIZNXBIQSA-N
XLogP4.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[1-[(3aR,6aS)-5-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
CID 158998412
1-[(3aR,6aS)-5-[methyl-[(3-phenoxyphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxylic acid
CID 139417593
1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563121
1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896426
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 142482754
1-[(3aS,6aR)-5-(3-chloro-5-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563093
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
1-[5-[[4-(trifluoromethyl)-3-pyridinyl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896664
3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117042985

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (CID 138563038) is 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is CN(Cc1cccc(-c2ccccc2)c1)C1C[C@@H]2CN(C(=O)n3ccc(C(=O)O)n3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is FVBSCVZVEYUZQG-AIZNXBIQSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-28(15-18-6-5-9-20(12-18)19-7-3-2-4-8-19)23-13-21-16-29(17-22(21)14-23)26(33)30-11-10-24(27-30)25(31)32/h2-12,21-23H,13-17H2,1H3,(H,31,32)/t21-,22+,23?.
What are the key properties of 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 138563038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).