3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

About 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 69303344) has the molecular formula C34H33Cl4N3O4 and a molecular weight of 689.47 g/mol. Its IUPAC name is 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name	3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID	69303344
Molecular Formula	C34H33Cl4N3O4
Molecular Weight	689.47 g/mol
Exact Mass	687.12
IUPAC Name	3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILES	CC(=O)N1CC2CC(c3ccc(OCCOc4cccc(Cl)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C(C1)N2
InChI	InChI=1S/C34H33Cl4N3O4/c1-20(42)40-18-23-16-26(21-8-12-25(13-9-21)44-14-15-45-30-7-3-6-28(36)33(30)38)31(29(19-40)39-23)34(43)41(24-10-11-24)17-22-4-2-5-27(35)32(22)37/h2-9,12-13,23-24,29,39H,10-11,14-19H2,1H3
InChIKey	QWNOFXOMKJQIEK-UHFFFAOYSA-N
XLogP	7.30
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.47
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 69303344) is 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1CC2CC(c3ccc(OCCOc4cccc(Cl)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C(C1)N2.

What is the InChIKey of 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is QWNOFXOMKJQIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl4N3O4/c1-20(42)40-18-23-16-26(21-8-12-25(13-9-21)44-14-15-45-30-7-3-6-28(36)33(30)38)31(29(19-40)39-23)34(43)41(24-10-11-24)17-22-4-2-5-27(35)32(22)37/h2-9,12-13,23-24,29,39H,10-11,14-19H2,1H3.

What are the key properties of 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 689.47 g/mol, XLogP of 7.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 69303344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).