N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

C33H43ClN4O3 — CID 58782534

IUPACN-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2C[C@@H]3CN(C(=O)c4c(C)cccc4C)C[C@@H]3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C33H43ClN4O3/c1-22-9-10-29(17-30(22)34)38(32(40)26-11-15-36(16-12-26)25(4)39)14-6-13-35-18-27-20-37(21-28(27)19-35)33(41)31-23(2)7-5-8-24(31)3/h5,7-10,17,26-28H,6,11-16,18-21H2,1-4H3/t27-,28+
InChIKeyNFCAUQMSTCPHKM-HNRBIFIRSA-N
MW579.19 g/mol
LogP4.95
Rot. Bonds7

About N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide

N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (PubChem CID 58782534) has the molecular formula C33H43ClN4O3 and a molecular weight of 579.19 g/mol. Its IUPAC name is N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
PubChem CID58782534
Molecular FormulaC33H43ClN4O3
Molecular Weight579.19 g/mol
Exact Mass578.30
IUPAC NameN-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2C[C@@H]3CN(C(=O)c4c(C)cccc4C)C[C@@H]3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C33H43ClN4O3/c1-22-9-10-29(17-30(22)34)38(32(40)26-11-15-36(16-12-26)25(4)39)14-6-13-35-18-27-20-37(21-28(27)19-35)33(41)31-23(2)7-5-8-24(31)3/h5,7-10,17,26-28H,6,11-16,18-21H2,1-4H3/t27-,28+
InChIKeyNFCAUQMSTCPHKM-HNRBIFIRSA-N
XLogP4.95
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.19
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide (CID 58782534) is N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2C[C@@H]3CN(C(=O)c4c(C)cccc4C)C[C@@H]3C2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
The InChIKey is NFCAUQMSTCPHKM-HNRBIFIRSA-N. The full InChI is InChI=1S/C33H43ClN4O3/c1-22-9-10-29(17-30(22)34)38(32(40)26-11-15-36(16-12-26)25(4)39)14-6-13-35-18-27-20-37(21-28(27)19-35)33(41)31-23(2)7-5-8-24(31)3/h5,7-10,17,26-28H,6,11-16,18-21H2,1-4H3/t27-,28+.
What are the key properties of N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide?
N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide has a molecular weight of 579.19 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 58782534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).