[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate

C31H32N2O4 — CID 67234593

IUPAC[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate
SMILESCCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OC(=O)c3ccccc3)c3[nH]c(=O)ccc13)C2
InChIInChI=1S/C31H32N2O4/c1-3-19-14-22-16-24(17-23(22)15-20(19)4-2)32-18-27(34)25-10-12-28(30-26(25)11-13-29(35)33-30)37-31(36)21-8-6-5-7-9-21/h5-15,24,27,32,34H,3-4,16-18H2,1-2H3,(H,33,35)/t27-/m0/s1
InChIKeyBDUROTIJFPAKEH-MHZLTWQESA-N
MW496.61 g/mol
LogP4.66
Rot. Bonds8

About [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate

[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate (PubChem CID 67234593) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate.

Molecular Properties

Compound Name[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate
PubChem CID67234593
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate
SMILESCCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OC(=O)c3ccccc3)c3[nH]c(=O)ccc13)C2
InChIInChI=1S/C31H32N2O4/c1-3-19-14-22-16-24(17-23(22)15-20(19)4-2)32-18-27(34)25-10-12-28(30-26(25)11-13-29(35)33-30)37-31(36)21-8-6-5-7-9-21/h5-15,24,27,32,34H,3-4,16-18H2,1-2H3,(H,33,35)/t27-/m0/s1
InChIKeyBDUROTIJFPAKEH-MHZLTWQESA-N
XLogP4.66
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate?
The IUPAC name of [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate (CID 67234593) is [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate.
What is the SMILES notation for [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate?
The canonical SMILES for [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate is CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(OC(=O)c3ccccc3)c3[nH]c(=O)ccc13)C2.
What is the InChIKey of [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate?
The InChIKey is BDUROTIJFPAKEH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N2O4/c1-3-19-14-22-16-24(17-23(22)15-20(19)4-2)32-18-27(34)25-10-12-28(30-26(25)11-13-29(35)33-30)37-31(36)21-8-6-5-7-9-21/h5-15,24,27,32,34H,3-4,16-18H2,1-2H3,(H,33,35)/t27-/m0/s1.
What are the key properties of [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate?
[5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate has a molecular weight of 496.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-1H-quinolin-8-yl] benzoate is sourced from PubChem (CID 67234593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).