3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C35H37Cl2N3O3 — CID 142670291

About 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142670291) has the molecular formula C35H37Cl2N3O3 and a molecular weight of 618.61 g/mol. Its IUPAC name is 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 142670291
• Molecular Formula: C35H37Cl2N3O3
• Molecular Weight: 618.61 g/mol
• Exact Mass: 617.22
• IUPAC Name: 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: CC(=O)N1CC2CC(c3ccc(CCOc4cc(C)ccc4Cl)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
• InChI: InChI=1S/C35H37Cl2N3O3/c1-22-7-14-31(37)33(17-22)43-16-15-24-8-10-25(11-9-24)29-18-27-20-39(23(2)41)21-32(38-27)34(29)35(42)40(28-12-13-28)19-26-5-3-4-6-30(26)36/h3-11,14,17,27-28,32,38H,12-13,15-16,18-21H2,1-2H3
• InChIKey: OFMNNJNUWFVURN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142670291) is 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1CC2CC(c3ccc(CCOc4cc(C)ccc4Cl)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2.

What is the InChIKey of 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is OFMNNJNUWFVURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O3/c1-22-7-14-31(37)33(17-22)43-16-15-24-8-10-25(11-9-24)29-18-27-20-39(23(2)41)21-32(38-27)34(29)35(42)40(28-12-13-28)19-26-5-3-4-6-30(26)36/h3-11,14,17,27-28,32,38H,12-13,15-16,18-21H2,1-2H3.

What are the key properties of 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 618.61 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-7-[4-[2-(2-chloro-5-methylphenoxy)ethyl]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142670291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).