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

C26H28N4O4 — CID 139417593

IUPAC1-[(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
SMILESCN(Cc1cccc(Oc2ccccc2)c1)C1C[C@@H]2CN(C(=O)n3cc(C(=O)O)cn3)C[C@@H]2C1
InChIInChI=1S/C26H28N4O4/c1-28(14-18-6-5-9-24(10-18)34-23-7-3-2-4-8-23)22-11-19-15-29(16-20(19)12-22)26(33)30-17-21(13-27-30)25(31)32/h2-10,13,17,19-20,22H,11-12,14-16H2,1H3,(H,31,32)/t19-,20+,22?
InChIKeyOAYDIFOZHYORJX-RLAPIPATSA-N
MW460.53 g/mol
LogP4.18
Rot. Bonds6

About 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

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 (PubChem CID 139417593) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID139417593
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-[(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
SMILESCN(Cc1cccc(Oc2ccccc2)c1)C1C[C@@H]2CN(C(=O)n3cc(C(=O)O)cn3)C[C@@H]2C1
InChIInChI=1S/C26H28N4O4/c1-28(14-18-6-5-9-24(10-18)34-23-7-3-2-4-8-23)22-11-19-15-29(16-20(19)12-22)26(33)30-17-21(13-27-30)25(31)32/h2-10,13,17,19-20,22H,11-12,14-16H2,1H3,(H,31,32)/t19-,20+,22?
InChIKeyOAYDIFOZHYORJX-RLAPIPATSA-N
XLogP4.18
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[1-[(3aS,6aR)-5-[methyl-[(4-methylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-morpholin-4-ylmethanone
CID 139417582
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
1-[(3aR,6aS)-5-[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxamide
CID 145315862
(4-aminopyrazol-1-yl)-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 145315953
[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 158577123
acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 145315954
N-methyl-N-[1-[7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]acetamide
CID 135375590
N-[1-[(3aS,6aR)-5-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 138716570
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 135384839
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
pyrrolidin-1-yl-[1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]methanone
CID 139417479
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cccc(Oc2ccccc2)c1)C1C[C@@H]2CN(C(=O)n3cc(C(=O)O)cn3)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is OAYDIFOZHYORJX-RLAPIPATSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-28(14-18-6-5-9-24(10-18)34-23-7-3-2-4-8-23)22-11-19-15-29(16-20(19)12-22)26(33)30-17-21(13-27-30)25(31)32/h2-10,13,17,19-20,22H,11-12,14-16H2,1H3,(H,31,32)/t19-,20+,22?.
What are the key properties of 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?
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 has a molecular weight of 460.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139417593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).