(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

C29H39ClN6O4 — CID 69148617

IUPAC(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4nccn4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H39ClN6O4/c1-20-5-6-24(15-26(20)30)36(29(39)40-25-7-12-34(13-8-25)21(2)37)11-4-10-33-16-22-18-35(19-23(22)17-33)28(38)27-31-9-14-32(27)3/h5-6,9,14-15,22-23,25H,4,7-8,10-13,16-19H2,1-3H3
InChIKeyFUJYVYXBRVOUQH-UHFFFAOYSA-N
MW571.12 g/mol
LogP3.43
Rot. Bonds7

About (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate

(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (PubChem CID 69148617) has the molecular formula C29H39ClN6O4 and a molecular weight of 571.12 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
PubChem CID69148617
Molecular FormulaC29H39ClN6O4
Molecular Weight571.12 g/mol
Exact Mass570.27
IUPAC Name(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
SMILESCC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4nccn4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H39ClN6O4/c1-20-5-6-24(15-26(20)30)36(29(39)40-25-7-12-34(13-8-25)21(2)37)11-4-10-33-16-22-18-35(19-23(22)17-33)28(38)27-31-9-14-32(27)3/h5-6,9,14-15,22-23,25H,4,7-8,10-13,16-19H2,1-3H3
InChIKeyFUJYVYXBRVOUQH-UHFFFAOYSA-N
XLogP3.43
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.12
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-acetylpiperidin-4-yl) N-[3-[5-(5-chloro-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
CID 69146714
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(isoquinoline-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69147293
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[2-(dimethylamino)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69149080
(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-4-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
CID 69146849
(1-acetylpiperidin-4-yl) N-[3-[5-(2-chloro-6-fluoro-3-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-N-(3-chloro-4-methylphenyl)carbamate
CID 69146426
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[4-(trifluoromethyl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69149940
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(3-methoxy-2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69146702
(1-methylsulfonylpiperidin-4-yl) 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]carbamate
CID 69149516
[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] 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]carbamate
CID 69148754
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69146682
[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] 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]carbamate
CID 69150523
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69150226

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The IUPAC name of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate (CID 69148617) is (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The canonical SMILES for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is CC(=O)N1CCC(OC(=O)N(CCCN2CC3CN(C(=O)c4nccn4C)CC3C2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
The InChIKey is FUJYVYXBRVOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O4/c1-20-5-6-24(15-26(20)30)36(29(39)40-25-7-12-34(13-8-25)21(2)37)11-4-10-33-16-22-18-35(19-23(22)17-33)28(38)27-31-9-14-32(27)3/h5-6,9,14-15,22-23,25H,4,7-8,10-13,16-19H2,1-3H3.
What are the key properties of (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate?
(1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate has a molecular weight of 571.12 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(1-methylimidazole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate is sourced from PubChem (CID 69148617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).