5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride

C30H30ClFN2O2 — CID 73295335

About 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride

5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride (PubChem CID 73295335) has the molecular formula C30H30ClFN2O2 and a molecular weight of 505.03 g/mol. Its IUPAC name is 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride
• PubChem CID: 73295335
• Molecular Formula: C30H30ClFN2O2
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.20
• IUPAC Name: 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride
• SMILES: Cc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Cc3cc(F)ccc32)cc1C(=O)O.Cl
• InChI: InChI=1S/C30H29FN2O2.ClH/c1-19-10-12-25(16-28(19)30(34)35)33-18-21(14-23-15-24(31)11-13-29(23)33)17-32-20(2)26-9-5-7-22-6-3-4-8-27(22)26;/h3-13,15-16,20-21,32H,14,17-18H2,1-2H3,(H,34,35);1H/t20-,21?;/m1./s1
• InChIKey: PCYLKGRGEXAXJG-RTIDRIBKSA-N
• XLogP: 7.07
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride?

The IUPAC name of 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride (CID 73295335) is 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride.

What is the SMILES notation for 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride?

The canonical SMILES for 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride is Cc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Cc3cc(F)ccc32)cc1C(=O)O.Cl.

What is the InChIKey of 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride?

The InChIKey is PCYLKGRGEXAXJG-RTIDRIBKSA-N. The full InChI is InChI=1S/C30H29FN2O2.ClH/c1-19-10-12-25(16-28(19)30(34)35)33-18-21(14-23-15-24(31)11-13-29(23)33)17-32-20(2)26-9-5-7-22-6-3-4-8-27(22)26;/h3-13,15-16,20-21,32H,14,17-18H2,1-2H3,(H,34,35);1H/t20-,21?;/m1./s1.

What are the key properties of 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride?

5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride has a molecular weight of 505.03 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-fluoro-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 73295335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).