cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C24H28N4O3 — CID 158102281

IUPACcyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1ccc(-c2ccc(N)c(NC(=O)N3CC4CN(C(=O)OC5CC5)CC4C3)c2)cc1
InChIInChI=1S/C24H28N4O3/c1-15-2-4-16(5-3-15)17-6-9-21(25)22(10-17)26-23(29)27-11-18-13-28(14-19(18)12-27)24(30)31-20-7-8-20/h2-6,9-10,18-20H,7-8,11-14,25H2,1H3,(H,26,29)
InChIKeyFYHRJACGMZWWCP-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.94
Rot. Bonds3

About cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 158102281) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namecyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID158102281
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Namecyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1ccc(-c2ccc(N)c(NC(=O)N3CC4CN(C(=O)OC5CC5)CC4C3)c2)cc1
InChIInChI=1S/C24H28N4O3/c1-15-2-4-16(5-3-15)17-6-9-21(25)22(10-17)26-23(29)27-11-18-13-28(14-19(18)12-27)24(30)31-20-7-8-20/h2-6,9-10,18-20H,7-8,11-14,25H2,1H3,(H,26,29)
InChIKeyFYHRJACGMZWWCP-UHFFFAOYSA-N
XLogP3.94
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-5-(4-fluorophenyl)phenyl]-8-formyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 135209736
tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 161235049
N-(2-amino-5-methylphenyl)pyrrolidine-1-carboxamide
CID 112557540
1-acetyl-N-[2-amino-5-(4-fluorophenyl)phenyl]piperidine-4-carboxamide
CID 89183109
2-(2-aminoacetyl)-N-[2-amino-5-(4-fluorophenyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;N-[5-(4-fluorophenyl)-2-nitrophenyl]-2-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;propanoic acid
CID 158467317
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)pyrrolidine-1-carboxamide
CID 89158009
(3S)-3-acetamido-N-[2-amino-5-(cyclohexen-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 89183175
N-(2-amino-5-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 79152139
2-methylpropyl 4-(2-amino-5-methylanilino)piperidine-1-carboxylate
CID 69132792
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
N-[2-amino-5-(4-fluorophenyl)phenyl]-7-formyl-2,7-diazaspiro[3.4]octane-2-carboxamide
CID 146183716
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylpiperazine-1-carboxamide
CID 71465922

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 158102281) is cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1ccc(-c2ccc(N)c(NC(=O)N3CC4CN(C(=O)OC5CC5)CC4C3)c2)cc1.
What is the InChIKey of cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is FYHRJACGMZWWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15-2-4-16(5-3-15)17-6-9-21(25)22(10-17)26-23(29)27-11-18-13-28(14-19(18)12-27)24(30)31-20-7-8-20/h2-6,9-10,18-20H,7-8,11-14,25H2,1H3,(H,26,29).
What are the key properties of cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 158102281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).