(1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate

C33H45ClN6O4 — CID 69150116

About (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate

(1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate (PubChem CID 69150116) has the molecular formula C33H45ClN6O4 and a molecular weight of 625.21 g/mol. Its IUPAC name is (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate.

Molecular Properties

• Compound Name: (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate
• PubChem CID: 69150116
• Molecular Formula: C33H45ClN6O4
• Molecular Weight: 625.21 g/mol
• Exact Mass: 624.32
• IUPAC Name: (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate
• SMILES: CC(=O)N1CCC(OC(=O)N(CC(C)(C)CN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C33H45ClN6O4/c1-21-7-8-27(13-29(21)34)40(32(43)44-28-9-11-38(12-10-28)24(4)41)19-33(5,6)18-37-14-25-16-39(17-26(25)15-37)31(42)30-22(2)35-20-36-23(30)3/h7-8,13,20,25-26,28H,9-12,14-19H2,1-6H3
• InChIKey: UMOUSCFIIFPBKJ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 99.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.21
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate?

The IUPAC name of (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate (CID 69150116) is (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate.

What is the SMILES notation for (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate?

The canonical SMILES for (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate is CC(=O)N1CCC(OC(=O)N(CC(C)(C)CN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate?

The InChIKey is UMOUSCFIIFPBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN6O4/c1-21-7-8-27(13-29(21)34)40(32(43)44-28-9-11-38(12-10-28)24(4)41)19-33(5,6)18-37-14-25-16-39(17-26(25)15-37)31(42)30-22(2)35-20-36-23(30)3/h7-8,13,20,25-26,28H,9-12,14-19H2,1-6H3.

What are the key properties of (1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate?

(1-acetylpiperidin-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]-2,2-dimethylpropyl]carbamate has a molecular weight of 625.21 g/mol, XLogP of 4.74, 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-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 69150116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).