5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid

C22H18Cl2N2O2 — CID 129158047

About 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid

5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 129158047) has the molecular formula C22H18Cl2N2O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid
• PubChem CID: 129158047
• Molecular Formula: C22H18Cl2N2O2
• Molecular Weight: 413.30 g/mol
• Exact Mass: 412.07
• IUPAC Name: 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(C(=O)O)nc3)c2)C1
• InChI: InChI=1S/C22H18Cl2N2O2/c1-26-11-18(17-8-16(23)9-20(24)19(17)12-26)14-4-2-3-13(7-14)15-5-6-21(22(27)28)25-10-15/h2-10,18H,11-12H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: YWLINNLURFHCJB-SFHVURJKSA-N
• XLogP: 5.33
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.30
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid (CID 129158047) is 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(C(=O)O)nc3)c2)C1.

What is the InChIKey of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid?

The InChIKey is YWLINNLURFHCJB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2/c1-26-11-18(17-8-16(23)9-20(24)19(17)12-26)14-4-2-3-13(7-14)15-5-6-21(22(27)28)25-10-15/h2-10,18H,11-12H2,1H3,(H,27,28)/t18-/m0/s1.

What are the key properties of 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid?

5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 413.30 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 129158047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).