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

C36H39ClFN3O5 — CID 90843793

IUPAC(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)cc1C
InChIInChI=1S/C36H39ClFN3O5/c1-22-17-31(37)33(18-23(22)2)46-16-15-45-29-11-5-25(6-12-29)30-19-28-20-39-21-32(41(28)36(43)44)34(30)35(42)40(27-9-10-27)14-13-24-3-7-26(38)8-4-24/h3-8,11-12,17-18,27-28,32,39H,9-10,13-16,19-21H2,1-2H3,(H,43,44)/t28-,32-/m1/s1
InChIKeyJMAVFFHHDDORGP-AKGWNBJDSA-N
MW648.18 g/mol
LogP6.27
Rot. Bonds11

About (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90843793) has the molecular formula C36H39ClFN3O5 and a molecular weight of 648.18 g/mol. Its IUPAC name is (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
PubChem CID90843793
Molecular FormulaC36H39ClFN3O5
Molecular Weight648.18 g/mol
Exact Mass647.26
IUPAC Name(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)cc1C
InChIInChI=1S/C36H39ClFN3O5/c1-22-17-31(37)33(18-23(22)2)46-16-15-45-29-11-5-25(6-12-29)30-19-28-20-39-21-32(41(28)36(43)44)34(30)35(42)40(27-9-10-27)14-13-24-3-7-26(38)8-4-24/h3-8,11-12,17-18,27-28,32,39H,9-10,13-16,19-21H2,1-2H3,(H,43,44)/t28-,32-/m1/s1
InChIKeyJMAVFFHHDDORGP-AKGWNBJDSA-N
XLogP6.27
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.18
LogP ≤ 56.27
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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90843793) is (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccc(F)cc4)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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?
The InChIKey is JMAVFFHHDDORGP-AKGWNBJDSA-N. The full InChI is InChI=1S/C36H39ClFN3O5/c1-22-17-31(37)33(18-23(22)2)46-16-15-45-29-11-5-25(6-12-29)30-19-28-20-39-21-32(41(28)36(43)44)34(30)35(42)40(27-9-10-27)14-13-24-3-7-26(38)8-4-24/h3-8,11-12,17-18,27-28,32,39H,9-10,13-16,19-21H2,1-2H3,(H,43,44)/t28-,32-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 648.18 g/mol, XLogP of 6.27, 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-[cyclopropyl-[2-(4-fluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90843793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).