(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

C33H37Cl4N3O5 — CID 142670253

About (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 142670253) has the molecular formula C33H37Cl4N3O5 and a molecular weight of 697.49 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 142670253
• Molecular Formula: C33H37Cl4N3O5
• Molecular Weight: 697.49 g/mol
• Exact Mass: 695.15
• IUPAC Name: (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: CC(=O)N1CC2CC(c3ccc(CCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C33H37Cl4N3O5/c1-20(42)38-18-25-16-26(22-10-8-21(9-11-22)14-15-41)29(28(19-38)40(25)31(44)45-32(2,3)33(35,36)37)30(43)39(24-12-13-24)17-23-6-4-5-7-27(23)34/h4-11,24-25,28,41H,12-19H2,1-3H3
• InChIKey: JKGZTZLYLQJMPS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.49
LogP ≤ 5	6.41
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) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 142670253) is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(=O)N1CC2CC(c3ccc(CCO)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl.

What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is JKGZTZLYLQJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl4N3O5/c1-20(42)38-18-25-16-26(22-10-8-21(9-11-22)14-15-41)29(28(19-38)40(25)31(44)45-32(2,3)33(35,36)37)30(43)39(24-12-13-24)17-23-6-4-5-7-27(23)34/h4-11,24-25,28,41H,12-19H2,1-3H3.

What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?

(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 697.49 g/mol, XLogP of 6.41, 8 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) 3-acetyl-6-[(2-chlorophenyl)methyl-cyclopropylcarbamoyl]-7-[4-(2-hydroxyethyl)phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 142670253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).