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

C33H36ClN3O4 — CID 91225496

IUPAC(1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)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(OCCOc4ccccc4Cl)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2
InChIInChI=1S/C33H36ClN3O4/c1-23(38)37-21-26-20-28(25-12-14-27(15-13-25)40-18-19-41-31-11-7-6-10-29(31)34)32(30(22-37)35-26)33(39)36(2)17-16-24-8-4-3-5-9-24/h3-15,26,30,35H,16-22H2,1-2H3/t26-,30-/m1/s1
InChIKeyBSOSDLQTFSSSDX-PDDLMNHVSA-N
MW574.12 g/mol
LogP4.85
Rot. Bonds10

About (1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)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-(2-chlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91225496) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)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-(2-chlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91225496
Molecular FormulaC33H36ClN3O4
Molecular Weight574.12 g/mol
Exact Mass573.24
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)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(OCCOc4ccccc4Cl)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2
InChIInChI=1S/C33H36ClN3O4/c1-23(38)37-21-26-20-28(25-12-14-27(15-13-25)40-18-19-41-31-11-7-6-10-29(31)34)32(30(22-37)35-26)33(39)36(2)17-16-24-8-4-3-5-9-24/h3-15,26,30,35H,16-22H2,1-2H3/t26-,30-/m1/s1
InChIKeyBSOSDLQTFSSSDX-PDDLMNHVSA-N
XLogP4.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 54.85
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-(2-chlorophenoxy)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-(2-chlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91225496) is (1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)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-(2-chlorophenoxy)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-(2-chlorophenoxy)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(OCCOc4ccccc4Cl)cc3)=C(C(=O)N(C)CCc3ccccc3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is BSOSDLQTFSSSDX-PDDLMNHVSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-23(38)37-21-26-20-28(25-12-14-27(15-13-25)40-18-19-41-31-11-7-6-10-29(31)34)32(30(22-37)35-26)33(39)36(2)17-16-24-8-4-3-5-9-24/h3-15,26,30,35H,16-22H2,1-2H3/t26-,30-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-(2-chlorophenoxy)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-(2-chlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 574.12 g/mol, XLogP of 4.85, 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-(2-chlorophenoxy)ethoxy]phenyl]-N-methyl-N-(2-phenylethyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91225496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).