(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

C36H39Cl2N3O5 — CID 90710509

IUPAC(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4Cl)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)cc1C
InChIInChI=1S/C36H39Cl2N3O5/c1-22-17-31(38)33(18-23(22)2)46-16-15-45-28-11-7-24(8-12-28)29-19-27-20-39-21-32(41(27)36(43)44)34(29)35(42)40(26-9-10-26)14-13-25-5-3-4-6-30(25)37/h3-8,11-12,17-18,26-27,32,39H,9-10,13-16,19-21H2,1-2H3,(H,43,44)/t27-,32-/m1/s1
InChIKeySJBZBGRHLIJYQP-WXGMZPBLSA-N
MW664.63 g/mol
LogP6.78
Rot. Bonds11

About (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid

(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90710509) has the molecular formula C36H39Cl2N3O5 and a molecular weight of 664.63 g/mol. Its IUPAC name is (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90710509
Molecular FormulaC36H39Cl2N3O5
Molecular Weight664.63 g/mol
Exact Mass663.23
IUPAC Name(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4Cl)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)cc1C
InChIInChI=1S/C36H39Cl2N3O5/c1-22-17-31(38)33(18-23(22)2)46-16-15-45-28-11-7-24(8-12-28)29-19-27-20-39-21-32(41(27)36(43)44)34(29)35(42)40(26-9-10-26)14-13-25-5-3-4-6-30(25)37/h3-8,11-12,17-18,26-27,32,39H,9-10,13-16,19-21H2,1-2H3,(H,43,44)/t27-,32-/m1/s1
InChIKeySJBZBGRHLIJYQP-WXGMZPBLSA-N
XLogP6.78
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The IUPAC name of (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90710509) is (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The canonical SMILES for (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4Cl)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)cc1C.
What is the InChIKey of (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is SJBZBGRHLIJYQP-WXGMZPBLSA-N. The full InChI is InChI=1S/C36H39Cl2N3O5/c1-22-17-31(38)33(18-23(22)2)46-16-15-45-28-11-7-24(8-12-28)29-19-27-20-39-21-32(41(27)36(43)44)34(29)35(42)40(26-9-10-26)14-13-25-5-3-4-6-30(25)37/h3-8,11-12,17-18,26-27,32,39H,9-10,13-16,19-21H2,1-2H3,(H,43,44)/t27-,32-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 664.63 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[2-(2-chlorophenyl)ethyl-cyclopropylcarbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90710509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).