(1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C35H36Cl2N4O3 — CID 91183117

IUPAC(1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCN(CCc1ccccc1Cl)C(=O)C1=C(c2ccc(CCCOc3ccccc3Cl)cc2)C[C@@H]2CN(C(=O)CC#N)C[C@H]1N2
InChIInChI=1S/C35H36Cl2N4O3/c1-40(19-17-26-8-2-3-9-29(26)36)35(43)34-28(21-27-22-41(23-31(34)39-27)33(42)16-18-38)25-14-12-24(13-15-25)7-6-20-44-32-11-5-4-10-30(32)37/h2-5,8-15,27,31,39H,6-7,16-17,19-23H2,1H3/t27-,31-/m1/s1
InChIKeyDHUBMPBJYLRQQG-DLFZDVPBSA-N
MW631.60 g/mol
LogP5.95
Rot. Bonds11

About (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91183117) has the molecular formula C35H36Cl2N4O3 and a molecular weight of 631.60 g/mol. Its IUPAC name is (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91183117
Molecular FormulaC35H36Cl2N4O3
Molecular Weight631.60 g/mol
Exact Mass630.22
IUPAC Name(1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCN(CCc1ccccc1Cl)C(=O)C1=C(c2ccc(CCCOc3ccccc3Cl)cc2)C[C@@H]2CN(C(=O)CC#N)C[C@H]1N2
InChIInChI=1S/C35H36Cl2N4O3/c1-40(19-17-26-8-2-3-9-29(26)36)35(43)34-28(21-27-22-41(23-31(34)39-27)33(42)16-18-38)25-14-12-24(13-15-25)7-6-20-44-32-11-5-4-10-30(32)37/h2-5,8-15,27,31,39H,6-7,16-17,19-23H2,1H3/t27-,31-/m1/s1
InChIKeyDHUBMPBJYLRQQG-DLFZDVPBSA-N
XLogP5.95
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91183117) is (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CN(CCc1ccccc1Cl)C(=O)C1=C(c2ccc(CCCOc3ccccc3Cl)cc2)C[C@@H]2CN(C(=O)CC#N)C[C@H]1N2.
What is the InChIKey of (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is DHUBMPBJYLRQQG-DLFZDVPBSA-N. The full InChI is InChI=1S/C35H36Cl2N4O3/c1-40(19-17-26-8-2-3-9-29(26)36)35(43)34-28(21-27-22-41(23-31(34)39-27)33(42)16-18-38)25-14-12-24(13-15-25)7-6-20-44-32-11-5-4-10-30(32)37/h2-5,8-15,27,31,39H,6-7,16-17,19-23H2,1H3/t27-,31-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 631.60 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-[3-(2-chlorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-3-(2-cyanoacetyl)-N-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91183117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).