(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

C30H34Cl3N3O5 — CID 142670149

About (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate

(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 142670149) has the molecular formula C30H34Cl3N3O5 and a molecular weight of 622.98 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-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-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 142670149
• Molecular Formula: C30H34Cl3N3O5
• Molecular Weight: 622.98 g/mol
• Exact Mass: 621.16
• IUPAC Name: (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: CC(=O)N1CC2CC(c3ccc(O)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C30H34Cl3N3O5/c1-19(37)35-17-22-16-24(21-10-12-23(38)13-11-21)26(27(39)34(4)15-14-20-8-6-5-7-9-20)25(18-35)36(22)28(40)41-29(2,3)30(31,32)33/h5-13,22,25,38H,14-18H2,1-4H3
• InChIKey: CHVKNINDCRPHBK-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.98
LogP ≤ 5	5.44
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-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-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-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 142670149) is (1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-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-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-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-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(=O)N1CC2CC(c3ccc(O)cc3)=C(C(=O)N(C)CCc3ccccc3)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-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is CHVKNINDCRPHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N3O5/c1-19(37)35-17-22-16-24(21-10-12-23(38)13-11-21)26(27(39)34(4)15-14-20-8-6-5-7-9-20)25(18-35)36(22)28(40)41-29(2,3)30(31,32)33/h5-13,22,25,38H,14-18H2,1-4H3.

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

(1,1,1-trichloro-2-methylpropan-2-yl) 3-acetyl-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 622.98 g/mol, XLogP of 5.44, 6 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-7-(4-hydroxyphenyl)-6-[methyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 142670149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).