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

C31H41ClN6O3 — CID 70689586

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C31H41ClN6O3/c1-20-6-7-27(14-28(20)32)38(30(40)24-8-12-36(13-9-24)23(4)39)11-5-10-35-15-25-17-37(18-26(25)16-35)31(41)29-21(2)33-19-34-22(29)3/h6-7,14,19,24-26H,5,8-13,15-18H2,1-4H3
InChIKeyMOMSKEJCDQYLFF-UHFFFAOYSA-N
MW581.16 g/mol
LogP3.74
Rot. Bonds7

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

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (PubChem CID 70689586) has the molecular formula C31H41ClN6O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
PubChem CID70689586
Molecular FormulaC31H41ClN6O3
Molecular Weight581.16 g/mol
Exact Mass580.29
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C31H41ClN6O3/c1-20-6-7-27(14-28(20)32)38(30(40)24-8-12-36(13-9-24)23(4)39)11-5-10-35-15-25-17-37(18-26(25)16-35)31(41)29-21(2)33-19-34-22(29)3/h6-7,14,19,24-26H,5,8-13,15-18H2,1-4H3
InChIKeyMOMSKEJCDQYLFF-UHFFFAOYSA-N
XLogP3.74
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.16
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide (CID 70689586) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
The InChIKey is MOMSKEJCDQYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O3/c1-20-6-7-27(14-28(20)32)38(30(40)24-8-12-36(13-9-24)23(4)39)11-5-10-35-15-25-17-37(18-26(25)16-35)31(41)29-21(2)33-19-34-22(29)3/h6-7,14,19,24-26H,5,8-13,15-18H2,1-4H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide has a molecular weight of 581.16 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 70689586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).