methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate

C32H40ClN5O4 — CID 69477313

About methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 69477313) has the molecular formula C32H40ClN5O4 and a molecular weight of 594.16 g/mol. Its IUPAC name is methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate
• PubChem CID: 69477313
• Molecular Formula: C32H40ClN5O4
• Molecular Weight: 594.16 g/mol
• Exact Mass: 593.28
• IUPAC Name: methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(C(=O)N(CCCN2CC3=CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1
• InChI: InChI=1S/C32H40ClN5O4/c1-20-6-11-27(14-28(20)33)38(30(39)23-7-9-24(10-8-23)32(41)42-4)13-5-12-36-15-25-17-37(18-26(25)16-36)31(40)29-21(2)34-19-35-22(29)3/h6,11,14,17,19,23-24,26H,5,7-10,12-13,15-16,18H2,1-4H3
• InChIKey: JFMLYSZUNJLHIO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 95.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.16
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate (CID 69477313) is methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N(CCCN2CC3=CN(C(=O)c4c(C)ncnc4C)CC3C2)c2ccc(C)c(Cl)c2)CC1.

What is the InChIKey of methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate?

The InChIKey is JFMLYSZUNJLHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN5O4/c1-20-6-11-27(14-28(20)33)38(30(39)23-7-9-24(10-8-23)32(41)42-4)13-5-12-36-15-25-17-37(18-26(25)16-36)31(40)29-21(2)34-19-35-22(29)3/h6,11,14,17,19,23-24,26H,5,7-10,12-13,15-16,18H2,1-4H3.

What are the key properties of methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate?

methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 594.16 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 69477313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).