5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride

C28H31ClN2O4 — CID 69288614

About 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride

5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride (PubChem CID 69288614) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
• PubChem CID: 69288614
• Molecular Formula: C28H31ClN2O4
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.20
• IUPAC Name: 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
• SMILES: COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1.Cl
• InChI: InChI=1S/C28H30N2O4.ClH/c1-19(16-20-8-10-22(33-2)11-9-20)29-17-25(31)23-12-14-26(28-24(23)13-15-27(32)30-28)34-18-21-6-4-3-5-7-21;/h3-15,19,25,29,31H,16-18H2,1-2H3,(H,30,32);1H/t19-,25+;/m1./s1
• InChIKey: IRSIRBLJGTWGAY-UFABNHQSSA-N
• XLogP: 4.79
• TPSA: 83.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride (CID 69288614) is 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride.

What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride is COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1.Cl.

What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

The InChIKey is IRSIRBLJGTWGAY-UFABNHQSSA-N. The full InChI is InChI=1S/C28H30N2O4.ClH/c1-19(16-20-8-10-22(33-2)11-9-20)29-17-25(31)23-12-14-26(28-24(23)13-15-27(32)30-28)34-18-21-6-4-3-5-7-21;/h3-15,19,25,29,31H,16-18H2,1-2H3,(H,30,32);1H/t19-,25+;/m1./s1.

What are the key properties of 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 69288614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).