1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea

C36H43N3O2 — CID 89145990

About 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea

1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea (PubChem CID 89145990) has the molecular formula C36H43N3O2 and a molecular weight of 549.76 g/mol. Its IUPAC name is 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea
• PubChem CID: 89145990
• Molecular Formula: C36H43N3O2
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.34
• IUPAC Name: 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea
• SMILES: CC(C)[C@@H](NC(=O)NC1CCC(CCN2[C@@H]3c4ccccc4[C@H]4CC432)CC1)C(O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H43N3O2/c1-24(2)32(36(41,26-11-5-3-6-12-26)27-13-7-4-8-14-27)38-34(40)37-28-19-17-25(18-20-28)21-22-39-33-30-16-10-9-15-29(30)31-23-35(31,33)39/h3-16,24-25,28,31-33,41H,17-23H2,1-2H3,(H2,37,38,40)/t25?,28?,31-,32-,33-,35?,39?/m1/s1
• InChIKey: GYYXEMYDAFQXOA-NHMVWRICSA-N
• XLogP: 6.49
• TPSA: 64.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea?

The IUPAC name of 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea (CID 89145990) is 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea.

What is the SMILES notation for 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea?

The canonical SMILES for 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea is CC(C)[C@@H](NC(=O)NC1CCC(CCN2[C@@H]3c4ccccc4[C@H]4CC432)CC1)C(O)(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea?

The InChIKey is GYYXEMYDAFQXOA-NHMVWRICSA-N. The full InChI is InChI=1S/C36H43N3O2/c1-24(2)32(36(41,26-11-5-3-6-12-26)27-13-7-4-8-14-27)38-34(40)37-28-19-17-25(18-20-28)21-22-39-33-30-16-10-9-15-29(30)31-23-35(31,33)39/h3-16,24-25,28,31-33,41H,17-23H2,1-2H3,(H2,37,38,40)/t25?,28?,31-,32-,33-,35?,39?/m1/s1.

What are the key properties of 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea?

1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea has a molecular weight of 549.76 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R,6R)-3-azatetracyclo[5.4.0.02,4.04,6]undeca-1(11),7,9-trien-3-yl]ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]urea is sourced from PubChem (CID 89145990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).