4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride

C28H32Cl2N2O4 — CID 161121594

About 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride

4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride (PubChem CID 161121594) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
• PubChem CID: 161121594
• Molecular Formula: C28H32Cl2N2O4
• Molecular Weight: 531.48 g/mol
• Exact Mass: 530.17
• IUPAC Name: 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride
• SMILES: COc1ccccc1[C@H](C)N(C)Cc1c(C2CC2)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.Cl
• InChI: InChI=1S/C28H31ClN2O4.ClH/c1-18(22-6-4-5-7-26(22)35-3)30(2)17-25-23(20-12-13-20)16-24(29)27(32)31(25)15-14-19-8-10-21(11-9-19)28(33)34;/h4-11,16,18,20H,12-15,17H2,1-3H3,(H,33,34);1H/t18-;/m0./s1
• InChIKey: KHNQEVSXWNEWFA-FERBBOLQSA-N
• XLogP: 5.94
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride (CID 161121594) is 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride is COc1ccccc1[C@H](C)N(C)Cc1c(C2CC2)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.Cl.

What is the InChIKey of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?

The InChIKey is KHNQEVSXWNEWFA-FERBBOLQSA-N. The full InChI is InChI=1S/C28H31ClN2O4.ClH/c1-18(22-6-4-5-7-26(22)35-3)30(2)17-25-23(20-12-13-20)16-24(29)27(32)31(25)15-14-19-8-10-21(11-9-19)28(33)34;/h4-11,16,18,20H,12-15,17H2,1-3H3,(H,33,34);1H/t18-;/m0./s1.

What are the key properties of 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride?

4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride has a molecular weight of 531.48 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-3-cyclopropyl-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 161121594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).