N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C34H40ClN3O2 — CID 142825474

IUPACN-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(C)c(C)c(OCCc2ccc(C34CC=C(C(=O)NCCCc5ccccc5Cl)C(CNC3)N4)cc2)c1
InChIInChI=1S/C34H40ClN3O2/c1-23-19-24(2)25(3)32(20-23)40-18-15-26-10-12-28(13-11-26)34-16-14-29(31(38-34)21-36-22-34)33(39)37-17-6-8-27-7-4-5-9-30(27)35/h4-5,7,9-14,19-20,31,36,38H,6,8,15-18,21-22H2,1-3H3,(H,37,39)
InChIKeyNNEYMPSILJXXOC-UHFFFAOYSA-N
MW558.17 g/mol
LogP5.72
Rot. Bonds10

About N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142825474) has the molecular formula C34H40ClN3O2 and a molecular weight of 558.17 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID142825474
Molecular FormulaC34H40ClN3O2
Molecular Weight558.17 g/mol
Exact Mass557.28
IUPAC NameN-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(C)c(C)c(OCCc2ccc(C34CC=C(C(=O)NCCCc5ccccc5Cl)C(CNC3)N4)cc2)c1
InChIInChI=1S/C34H40ClN3O2/c1-23-19-24(2)25(3)32(20-23)40-18-15-26-10-12-28(13-11-26)34-16-14-29(31(38-34)21-36-22-34)33(39)37-17-6-8-27-7-4-5-9-30(27)35/h4-5,7,9-14,19-20,31,36,38H,6,8,15-18,21-22H2,1-3H3,(H,37,39)
InChIKeyNNEYMPSILJXXOC-UHFFFAOYSA-N
XLogP5.72
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.17
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142825474) is N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(C)c(C)c(OCCc2ccc(C34CC=C(C(=O)NCCCc5ccccc5Cl)C(CNC3)N4)cc2)c1.
What is the InChIKey of N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is NNEYMPSILJXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O2/c1-23-19-24(2)25(3)32(20-23)40-18-15-26-10-12-28(13-11-26)34-16-14-29(31(38-34)21-36-22-34)33(39)37-17-6-8-27-7-4-5-9-30(27)35/h4-5,7,9-14,19-20,31,36,38H,6,8,15-18,21-22H2,1-3H3,(H,37,39).
What are the key properties of N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 558.17 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)propyl]-1-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142825474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).