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

C35H35Cl4N3O4 — CID 10484900

IUPAC(1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1
InChIKeyGWAFVGFJPSSQBN-WBBHLRKXSA-N
MW703.49 g/mol
LogP7.60
Rot. Bonds10

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

(1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 10484900) has the molecular formula C35H35Cl4N3O4 and a molecular weight of 703.49 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID10484900
Molecular FormulaC35H35Cl4N3O4
Molecular Weight703.49 g/mol
Exact Mass701.14
IUPAC Name(1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1
InChIKeyGWAFVGFJPSSQBN-WBBHLRKXSA-N
XLogP7.60
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.49
LogP ≤ 57.60
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-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 10484900) is (1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is GWAFVGFJPSSQBN-WBBHLRKXSA-N. The full InChI is InChI=1S/C35H35Cl4N3O4/c1-20-14-29(37)34(30(38)15-20)46-13-12-45-26-10-6-22(7-11-26)27-16-24-18-41(21(2)43)19-31(40-24)32(27)35(44)42(25-8-9-25)17-23-4-3-5-28(36)33(23)39/h3-7,10-11,14-15,24-25,31,40H,8-9,12-13,16-19H2,1-2H3/t24-,31-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 703.49 g/mol, XLogP of 7.60, 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-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 10484900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).