(4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate

C30H25Cl2N7O4 — CID 135156441

About (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate

(4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 135156441) has the molecular formula C30H25Cl2N7O4 and a molecular weight of 618.48 g/mol. Its IUPAC name is (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 135156441
• Molecular Formula: C30H25Cl2N7O4
• Molecular Weight: 618.48 g/mol
• Exact Mass: 617.13
• IUPAC Name: (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate
• SMILES: CC1(NC(=O)Oc2ccc([N+](=O)[O-])cc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C30H25Cl2N7O4/c1-30(36-29(40)43-22-12-10-21(11-13-22)39(41)42)14-16-37(17-15-30)27-25-28(34-18-33-27)38(20-8-6-19(31)7-9-20)26(35-25)23-4-2-3-5-24(23)32/h2-13,18H,14-17H2,1H3,(H,36,40)
• InChIKey: SIJKHLCBVHJOAC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.48
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate (CID 135156441) is (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)Oc2ccc([N+](=O)[O-])cc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is SIJKHLCBVHJOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N7O4/c1-30(36-29(40)43-22-12-10-21(11-13-22)39(41)42)14-16-37(17-15-30)27-25-28(34-18-33-27)38(20-8-6-19(31)7-9-20)26(35-25)23-4-2-3-5-24(23)32/h2-13,18H,14-17H2,1H3,(H,36,40).

What are the key properties of (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate?

(4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 618.48 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 135156441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).