(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride

C42H51Cl4N3O4 — CID 142670405

About (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride

(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride (PubChem CID 142670405) has the molecular formula C42H51Cl4N3O4 and a molecular weight of 803.70 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride
• PubChem CID: 142670405
• Molecular Formula: C42H51Cl4N3O4
• Molecular Weight: 803.70 g/mol
• Exact Mass: 801.26
• IUPAC Name: (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride
• SMILES: Cc1ccccc1CCN(C(=O)C1=C(c2ccc(CCOc3c(C)ccc(C)c3C)cc2)CC2CNCC1N2C(=O)OC(C)(C)C(Cl)(Cl)Cl)C1CC1.Cl
• InChI: InChI=1S/C42H50Cl3N3O4.ClH/c1-26-11-12-28(3)38(29(26)4)51-22-20-30-13-15-32(16-14-30)35-23-34-24-46-25-36(48(34)40(50)52-41(5,6)42(43,44)45)37(35)39(49)47(33-17-18-33)21-19-31-10-8-7-9-27(31)2;/h7-16,33-34,36,46H,17-25H2,1-6H3;1H
• InChIKey: XNJVXGDRVMBFMC-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.70
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride?

The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride (CID 142670405) is (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride.

What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride?

The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride is Cc1ccccc1CCN(C(=O)C1=C(c2ccc(CCOc3c(C)ccc(C)c3C)cc2)CC2CNCC1N2C(=O)OC(C)(C)C(Cl)(Cl)Cl)C1CC1.Cl.

What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride?

The InChIKey is XNJVXGDRVMBFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl3N3O4.ClH/c1-26-11-12-28(3)38(29(26)4)51-22-20-30-13-15-32(16-14-30)35-23-34-24-46-25-36(48(34)40(50)52-41(5,6)42(43,44)45)37(35)39(49)47(33-17-18-33)21-19-31-10-8-7-9-27(31)2;/h7-16,33-34,36,46H,17-25H2,1-6H3;1H.

What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride?

(1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride has a molecular weight of 803.70 g/mol, XLogP of 9.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trichloro-2-methylpropan-2-yl) 6-[cyclopropyl-[2-(2-methylphenyl)ethyl]carbamoyl]-7-[4-[2-(2,3,6-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate;hydrochloride is sourced from PubChem (CID 142670405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).