(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

C30H41ClN6O5S — CID 69149516

About (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

(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 (PubChem CID 69149516) has the molecular formula C30H41ClN6O5S and a molecular weight of 633.22 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 69149516
• Molecular Formula: C30H41ClN6O5S
• Molecular Weight: 633.22 g/mol
• Exact Mass: 632.25
• IUPAC Name: (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
• SMILES: Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(S(C)(=O)=O)CC2)cc1Cl
• InChI: InChI=1S/C30H41ClN6O5S/c1-20-6-7-25(14-27(20)31)37(30(39)42-26-8-12-36(13-9-26)43(4,40)41)11-5-10-34-15-23-17-35(18-24(23)16-34)29(38)28-21(2)32-19-33-22(28)3/h6-7,14,19,23-24,26H,5,8-13,15-18H2,1-4H3
• InChIKey: RPKRXIVUHDAEAB-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 116.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.22
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)OC2CCN(S(C)(=O)=O)CC2)cc1Cl.

What is the InChIKey of (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?

The InChIKey is RPKRXIVUHDAEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN6O5S/c1-20-6-7-25(14-27(20)31)37(30(39)42-26-8-12-36(13-9-26)43(4,40)41)11-5-10-34-15-23-17-35(18-24(23)16-34)29(38)28-21(2)32-19-33-22(28)3/h6-7,14,19,23-24,26H,5,8-13,15-18H2,1-4H3.

What are the key properties of (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?

(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 has a molecular weight of 633.22 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 69149516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).