N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide

C31H39N3O2 — CID 11692885

IUPACN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCCC3)C3=C=C=CC=C3)C[C@H]2C1
InChIInChI=1S/C31H39N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3,5,9-12,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27?,28?/m0/s1
InChIKeyGRHIKGISKGUYCS-XWYKLZMASA-N
MW485.67 g/mol
LogP4.57
Rot. Bonds7

About N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide

N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide (PubChem CID 11692885) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide
PubChem CID11692885
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCCC3)C3=C=C=CC=C3)C[C@H]2C1
InChIInChI=1S/C31H39N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3,5,9-12,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27?,28?/m0/s1
InChIKeyGRHIKGISKGUYCS-XWYKLZMASA-N
XLogP4.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide with MolForge

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Related Compounds

N-[3-[(3aS)-5-(2-bromo-6-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 11520255
N-[3-[(3aS)-5-(4-fluoro-2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91123202
N-[3-[(3aS)-5-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 91351033
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 90851082
2-[[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 24880747
1-(cyclopentanecarbonyl)-N-[(1S)-1-phenyl-3-[5-(1,2,4-trimethyl-6-oxopyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]azetidine-3-carboxamide
CID 140518539
N-[3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]acetamide
CID 73014592
N-[3-[(3aS)-5-(2,3-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11714050
N-[3-[5-[1-[(2S)-2-hydroxypropyl]-2,4-dimethyl-6-oxopyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 24742447
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-methylpropanamide
CID 11570394
N-[(1S)-3-[5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-hydroxy-2-methylpropanamide
CID 69147126
2-[5-[2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4,6-dimethylpyrimidin-2-yl]oxypropanoic acid
CID 69149817

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide (CID 11692885) is N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide is Cc1cccc(C)c1C(=O)N1CC2CN(CCC(NC(=O)C3CCCCC3)C3=C=C=CC=C3)C[C@H]2C1.
What is the InChIKey of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide?
The InChIKey is GRHIKGISKGUYCS-XWYKLZMASA-N. The full InChI is InChI=1S/C31H39N3O2/c1-22-10-9-11-23(2)29(22)31(36)34-20-26-18-33(19-27(26)21-34)17-16-28(24-12-5-3-6-13-24)32-30(35)25-14-7-4-8-15-25/h3,5,9-12,25-28H,4,7-8,14-21H2,1-2H3,(H,32,35)/t26-,27?,28?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide?
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide has a molecular weight of 485.67 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-cyclohexa-1,2,3,5-tetraen-1-ylpropyl]cyclohexanecarboxamide is sourced from PubChem (CID 11692885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).