(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C40H48ClN3O4 — CID 90837692

IUPAC(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(C)cc4)C4CC4)[C@H]4CN(C(C)=O)C[C@@H](C3)N4)cc2)cc1CC
InChIInChI=1S/C40H48ClN3O4/c1-5-29-21-36(41)38(22-30(29)6-2)48-20-19-47-34-15-11-31(12-16-34)35-23-32-24-43(27(4)45)25-37(42-32)39(35)40(46)44(33-13-14-33)18-17-28-9-7-26(3)8-10-28/h7-12,15-16,21-22,32-33,37,42H,5-6,13-14,17-20,23-25H2,1-4H3/t32-,37-/m1/s1
InChIKeyFRHZGDFCAGIHLK-WECIHKQLSA-N
MW670.29 g/mol
LogP6.81
Rot. Bonds13

About (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 90837692) has the molecular formula C40H48ClN3O4 and a molecular weight of 670.29 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID90837692
Molecular FormulaC40H48ClN3O4
Molecular Weight670.29 g/mol
Exact Mass669.33
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(C)cc4)C4CC4)[C@H]4CN(C(C)=O)C[C@@H](C3)N4)cc2)cc1CC
InChIInChI=1S/C40H48ClN3O4/c1-5-29-21-36(41)38(22-30(29)6-2)48-20-19-47-34-15-11-31(12-16-34)35-23-32-24-43(27(4)45)25-37(42-32)39(35)40(46)44(33-13-14-33)18-17-28-9-7-26(3)8-10-28/h7-12,15-16,21-22,32-33,37,42H,5-6,13-14,17-20,23-25H2,1-4H3/t32-,37-/m1/s1
InChIKeyFRHZGDFCAGIHLK-WECIHKQLSA-N
XLogP6.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.29
LogP ≤ 56.81
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-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 90837692) is (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-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-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(C)cc4)C4CC4)[C@H]4CN(C(C)=O)C[C@@H](C3)N4)cc2)cc1CC.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is FRHZGDFCAGIHLK-WECIHKQLSA-N. The full InChI is InChI=1S/C40H48ClN3O4/c1-5-29-21-36(41)38(22-30(29)6-2)48-20-19-47-34-15-11-31(12-16-34)35-23-32-24-43(27(4)45)25-37(42-32)39(35)40(46)44(33-13-14-33)18-17-28-9-7-26(3)8-10-28/h7-12,15-16,21-22,32-33,37,42H,5-6,13-14,17-20,23-25H2,1-4H3/t32-,37-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 670.29 g/mol, XLogP of 6.81, 13 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-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 90837692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).