5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride

C38H41ClN2O3 — CID 175674222

About 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride

5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride (PubChem CID 175674222) has the molecular formula C38H41ClN2O3 and a molecular weight of 609.21 g/mol. Its IUPAC name is 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
• PubChem CID: 175674222
• Molecular Formula: C38H41ClN2O3
• Molecular Weight: 609.21 g/mol
• Exact Mass: 608.28
• IUPAC Name: 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
• SMILES: CCc1cc2c(cc1CC)CC(N(Cc1ccccc1)C[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.Cl
• InChI: InChI=1S/C38H40N2O3.ClH/c1-3-28-19-30-21-32(22-31(30)20-29(28)4-2)40(23-26-11-7-5-8-12-26)24-35(41)33-15-17-36(38-34(33)16-18-37(42)39-38)43-25-27-13-9-6-10-14-27;/h5-20,32,35,41H,3-4,21-25H2,1-2H3,(H,39,42);1H/t35-;/m0./s1
• InChIKey: ZTFPFMJKVMDCRP-XLQCLRHOSA-N
• XLogP: 7.36
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.21
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

The IUPAC name of 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride (CID 175674222) is 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride.

What is the SMILES notation for 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

The canonical SMILES for 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride is CCc1cc2c(cc1CC)CC(N(Cc1ccccc1)C[C@H](O)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.Cl.

What is the InChIKey of 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

The InChIKey is ZTFPFMJKVMDCRP-XLQCLRHOSA-N. The full InChI is InChI=1S/C38H40N2O3.ClH/c1-3-28-19-30-21-32(22-31(30)20-29(28)4-2)40(23-26-11-7-5-8-12-26)24-35(41)33-15-17-36(38-34(33)16-18-37(42)39-38)43-25-27-13-9-6-10-14-27;/h5-20,32,35,41H,3-4,21-25H2,1-2H3,(H,39,42);1H/t35-;/m0./s1.

What are the key properties of 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride?

5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride has a molecular weight of 609.21 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 175674222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).