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

C36H40ClN3O5 — CID 90718465

About (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)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-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (PubChem CID 90718465) has the molecular formula C36H40ClN3O5 and a molecular weight of 630.19 g/mol. Its IUPAC name is (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)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-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• PubChem CID: 90718465
• Molecular Formula: C36H40ClN3O5
• Molecular Weight: 630.19 g/mol
• Exact Mass: 629.27
• IUPAC Name: (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
• SMILES: Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4)C4CC4)[C@H]4CNC[C@@H](C3)N4C(=O)O)cc2)cc1C
• InChI: InChI=1S/C36H40ClN3O5/c1-23-18-31(37)33(19-24(23)2)45-17-16-44-29-12-8-26(9-13-29)30-20-28-21-38-22-32(40(28)36(42)43)34(30)35(41)39(27-10-11-27)15-14-25-6-4-3-5-7-25/h3-9,12-13,18-19,27-28,32,38H,10-11,14-17,20-22H2,1-2H3,(H,42,43)/t28-,32-/m1/s1
• InChIKey: FMDZENIQHHRJDH-AKGWNBJDSA-N
• XLogP: 6.13
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.19
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)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-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid (CID 90718465) is (1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl(2-phenylethyl)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-phenylethyl)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-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4)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-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid?

The InChIKey is FMDZENIQHHRJDH-AKGWNBJDSA-N. The full InChI is InChI=1S/C36H40ClN3O5/c1-23-18-31(37)33(19-24(23)2)45-17-16-44-29-12-8-26(9-13-29)30-20-28-21-38-22-32(40(28)36(42)43)34(30)35(41)39(27-10-11-27)15-14-25-6-4-3-5-7-25/h3-9,12-13,18-19,27-28,32,38H,10-11,14-17,20-22H2,1-2H3,(H,42,43)/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-phenylethyl)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-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid has a molecular weight of 630.19 g/mol, XLogP of 6.13, 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-phenylethyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid is sourced from PubChem (CID 90718465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).