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

C36H39ClFN3O4 — CID 91265586

IUPAC(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)=C(C(=O)N(Cc3ccccc3F)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C36H39ClFN3O4/c1-22-16-31(37)34(17-23(22)2)45-15-14-44-29-12-8-25(9-13-29)30-18-27-20-40(24(3)42)21-33(39-27)35(30)36(43)41(28-10-11-28)19-26-6-4-5-7-32(26)38/h4-9,12-13,16-17,27-28,33,39H,10-11,14-15,18-21H2,1-3H3/t27-,33-/m1/s1
InChIKeyTVHIECVRJASVFS-ZORMNXRFSA-N
MW632.18 g/mol
LogP6.09
Rot. Bonds10

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

(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91265586) has the molecular formula C36H39ClFN3O4 and a molecular weight of 632.18 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91265586
Molecular FormulaC36H39ClFN3O4
Molecular Weight632.18 g/mol
Exact Mass631.26
IUPAC Name(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)=C(C(=O)N(Cc3ccccc3F)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C36H39ClFN3O4/c1-22-16-31(37)34(17-23(22)2)45-15-14-44-29-12-8-25(9-13-29)30-18-27-20-40(24(3)42)21-33(39-27)35(30)36(43)41(28-10-11-28)19-26-6-4-5-7-32(26)38/h4-9,12-13,16-17,27-28,33,39H,10-11,14-15,18-21H2,1-3H3/t27-,33-/m1/s1
InChIKeyTVHIECVRJASVFS-ZORMNXRFSA-N
XLogP6.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.18
LogP ≤ 56.09
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-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91265586) is (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-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-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(C)c(C)cc4Cl)cc3)=C(C(=O)N(Cc3ccccc3F)C3CC3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is TVHIECVRJASVFS-ZORMNXRFSA-N. The full InChI is InChI=1S/C36H39ClFN3O4/c1-22-16-31(37)34(17-23(22)2)45-15-14-44-29-12-8-25(9-13-29)30-18-27-20-40(24(3)42)21-33(39-27)35(30)36(43)41(28-10-11-28)19-26-6-4-5-7-32(26)38/h4-9,12-13,16-17,27-28,33,39H,10-11,14-15,18-21H2,1-3H3/t27-,33-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 632.18 g/mol, XLogP of 6.09, 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-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91265586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).