N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide

C31H42N4O2 — CID 69147588

IUPACN-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide
SMILESCc1ccnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC3CCCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H42N4O2/c1-22-13-15-32-23(2)30(22)31(37)35-20-26-18-34(19-27(26)21-35)16-14-28(25-11-7-4-8-12-25)33-29(36)17-24-9-5-3-6-10-24/h4,7-8,11-13,15,24,26-28H,3,5-6,9-10,14,16-21H2,1-2H3,(H,33,36)/t26-,27?,28?/m0/s1
InChIKeyUARWOIIHKZUSIJ-XWYKLZMASA-N
MW502.70 g/mol
LogP4.92
Rot. Bonds8

About N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide

N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide (PubChem CID 69147588) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide
PubChem CID69147588
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC NameN-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide
SMILESCc1ccnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC3CCCCC3)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C31H42N4O2/c1-22-13-15-32-23(2)30(22)31(37)35-20-26-18-34(19-27(26)21-35)16-14-28(25-11-7-4-8-12-25)33-29(36)17-24-9-5-3-6-10-24/h4,7-8,11-13,15,24,26-28H,3,5-6,9-10,14,16-21H2,1-2H3,(H,33,36)/t26-,27?,28?/m0/s1
InChIKeyUARWOIIHKZUSIJ-XWYKLZMASA-N
XLogP4.92
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
The IUPAC name of N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide (CID 69147588) is N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
The canonical SMILES for N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide is Cc1ccnc(C)c1C(=O)N1CC2CN(CCC(NC(=O)CC3CCCCC3)c3ccccc3)C[C@H]2C1.
What is the InChIKey of N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
The InChIKey is UARWOIIHKZUSIJ-XWYKLZMASA-N. The full InChI is InChI=1S/C31H42N4O2/c1-22-13-15-32-23(2)30(22)31(37)35-20-26-18-34(19-27(26)21-35)16-14-28(25-11-7-4-8-12-25)33-29(36)17-24-9-5-3-6-10-24/h4,7-8,11-13,15,24,26-28H,3,5-6,9-10,14,16-21H2,1-2H3,(H,33,36)/t26-,27?,28?/m0/s1.
What are the key properties of N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide?
N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide has a molecular weight of 502.70 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-cyclohexylacetamide is sourced from PubChem (CID 69147588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).