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

C33H34Cl3N3O4 — CID 91080209

IUPAC(1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCCN(Cc1ccccc1Cl)C(=O)C1=C(c2ccc(OCCOc3cccc(Cl)c3Cl)cc2)C[C@@H]2CN(C(C)=O)C[C@H]1N2
InChIInChI=1S/C33H34Cl3N3O4/c1-3-38(18-23-7-4-5-8-27(23)34)33(41)31-26(17-24-19-39(21(2)40)20-29(31)37-24)22-11-13-25(14-12-22)42-15-16-43-30-10-6-9-28(35)32(30)36/h4-14,24,29,37H,3,15-20H2,1-2H3/t24-,29-/m1/s1
InChIKeyVHQHNRBMCQIMEK-FUFSCUOVSA-N
MW643.01 g/mol
LogP6.50
Rot. Bonds10

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

(1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91080209) has the molecular formula C33H34Cl3N3O4 and a molecular weight of 643.01 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91080209
Molecular FormulaC33H34Cl3N3O4
Molecular Weight643.01 g/mol
Exact Mass641.16
IUPAC Name(1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCCN(Cc1ccccc1Cl)C(=O)C1=C(c2ccc(OCCOc3cccc(Cl)c3Cl)cc2)C[C@@H]2CN(C(C)=O)C[C@H]1N2
InChIInChI=1S/C33H34Cl3N3O4/c1-3-38(18-23-7-4-5-8-27(23)34)33(41)31-26(17-24-19-39(21(2)40)20-29(31)37-24)22-11-13-25(14-12-22)42-15-16-43-30-10-6-9-28(35)32(30)36/h4-14,24,29,37H,3,15-20H2,1-2H3/t24-,29-/m1/s1
InChIKeyVHQHNRBMCQIMEK-FUFSCUOVSA-N
XLogP6.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.01
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91080209) is (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CCN(Cc1ccccc1Cl)C(=O)C1=C(c2ccc(OCCOc3cccc(Cl)c3Cl)cc2)C[C@@H]2CN(C(C)=O)C[C@H]1N2.
What is the InChIKey of (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is VHQHNRBMCQIMEK-FUFSCUOVSA-N. The full InChI is InChI=1S/C33H34Cl3N3O4/c1-3-38(18-23-7-4-5-8-27(23)34)33(41)31-26(17-24-19-39(21(2)40)20-29(31)37-24)22-11-13-25(14-12-22)42-15-16-43-30-10-6-9-28(35)32(30)36/h4-14,24,29,37H,3,15-20H2,1-2H3/t24-,29-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 643.01 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-N-[(2-chlorophenyl)methyl]-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-ethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91080209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).