tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate

C30H36ClN5O5 — CID 137301307

About tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate

tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate (PubChem CID 137301307) has the molecular formula C30H36ClN5O5 and a molecular weight of 582.10 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 137301307
• Molecular Formula: C30H36ClN5O5
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.24
• IUPAC Name: tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate
• SMILES: COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(C2CCC(C(=O)OC(C)(C)C)CC2)C3=O)c(=O)[nH]1
• InChI: InChI=1S/C30H36ClN5O5/c1-16(2)35-24-22(33-25(35)21-15-32-29(40-6)34-26(21)37)27(38)36(23(24)17-7-11-19(31)12-8-17)20-13-9-18(10-14-20)28(39)41-30(3,4)5/h7-8,11-12,15-16,18,20,23H,9-10,13-14H2,1-6H3,(H,32,34,37)
• InChIKey: JDEFPKATWIGKSD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate (CID 137301307) is tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate is COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(C2CCC(C(=O)OC(C)(C)C)CC2)C3=O)c(=O)[nH]1.

What is the InChIKey of tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate?

The InChIKey is JDEFPKATWIGKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O5/c1-16(2)35-24-22(33-25(35)21-15-32-29(40-6)34-26(21)37)27(38)36(23(24)17-7-11-19(31)12-8-17)20-13-9-18(10-14-20)28(39)41-30(3,4)5/h7-8,11-12,15-16,18,20,23H,9-10,13-14H2,1-6H3,(H,32,34,37).

What are the key properties of tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate?

tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate has a molecular weight of 582.10 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 137301307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).