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

C33H35Cl2N3O4 — CID 91081540

IUPAC(1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccc(Cl)c(Cl)c4)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2
InChIInChI=1S/C33H35Cl2N3O4/c1-22(39)38-20-25-18-28(32(31(21-38)36-25)33(40)37(2)15-14-23-6-4-3-5-7-23)24-8-10-26(11-9-24)41-16-17-42-27-12-13-29(34)30(35)19-27/h3-13,19,25,31,36H,14-18,20-21H2,1-2H3/t25-,31-/m1/s1
InChIKeyVJTRVBDCUHZXGZ-OOWIMERYSA-N
MW608.57 g/mol
LogP5.50
Rot. Bonds10

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

(1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91081540) has the molecular formula C33H35Cl2N3O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91081540
Molecular FormulaC33H35Cl2N3O4
Molecular Weight608.57 g/mol
Exact Mass607.20
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccc(Cl)c(Cl)c4)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2
InChIInChI=1S/C33H35Cl2N3O4/c1-22(39)38-20-25-18-28(32(31(21-38)36-25)33(40)37(2)15-14-23-6-4-3-5-7-23)24-8-10-26(11-9-24)41-16-17-42-27-12-13-29(34)30(35)19-27/h3-13,19,25,31,36H,14-18,20-21H2,1-2H3/t25-,31-/m1/s1
InChIKeyVJTRVBDCUHZXGZ-OOWIMERYSA-N
XLogP5.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.57
LogP ≤ 55.50
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-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91081540) is (1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4ccc(Cl)c(Cl)c4)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is VJTRVBDCUHZXGZ-OOWIMERYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O4/c1-22(39)38-20-25-18-28(32(31(21-38)36-25)33(40)37(2)15-14-23-6-4-3-5-7-23)24-8-10-26(11-9-24)41-16-17-42-27-12-13-29(34)30(35)19-27/h3-13,19,25,31,36H,14-18,20-21H2,1-2H3/t25-,31-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 608.57 g/mol, XLogP of 5.50, 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-7-[4-[2-(3,4-dichlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91081540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).