N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

About N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142825518) has the molecular formula C35H39Cl2N3O5 and a molecular weight of 652.62 g/mol. Its IUPAC name is N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name	N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID	142825518
Molecular Formula	C35H39Cl2N3O5
Molecular Weight	652.62 g/mol
Exact Mass	651.23
IUPAC Name	N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILES	COc1ccc(CN(C(=O)C2=CCC3(c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)CNCC2N3)C2CC2)cc1OC
InChI	InChI=1S/C35H39Cl2N3O5/c1-22-16-28(36)33(29(37)17-22)45-15-14-44-26-9-5-24(6-10-26)35-13-12-27(30(39-35)19-38-21-35)34(41)40(25-7-8-25)20-23-4-11-31(42-2)32(18-23)43-3/h4-6,9-12,16-18,25,30,38-39H,7-8,13-15,19-21H2,1-3H3
InChIKey	GOWUFQWXIRDBBX-UHFFFAOYSA-N
XLogP	6.05
TPSA	81.29 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142825518) is N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1ccc(CN(C(=O)C2=CCC3(c4ccc(OCCOc5c(Cl)cc(C)cc5Cl)cc4)CNCC2N3)C2CC2)cc1OC.

What is the InChIKey of N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is GOWUFQWXIRDBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N3O5/c1-22-16-28(36)33(29(37)17-22)45-15-14-44-26-9-5-24(6-10-26)35-13-12-27(30(39-35)19-38-21-35)34(41)40(25-7-8-25)20-23-4-11-31(42-2)32(18-23)43-3/h4-6,9-12,16-18,25,30,38-39H,7-8,13-15,19-21H2,1-3H3.

What are the key properties of N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 652.62 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-1-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(3,4-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142825518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).