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

C38H38N2O4 — CID 67012912

IUPAC[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate
SMILESCCc1cc2c(cc1CC)CC(NC[C@H](OC(=O)c1ccccc1)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2
InChIInChI=1S/C38H38N2O4/c1-3-26-19-29-21-31(22-30(29)20-27(26)4-2)39-23-35(44-38(42)28-13-9-6-10-14-28)32-15-17-34(37-33(32)16-18-36(41)40-37)43-24-25-11-7-5-8-12-25/h5-20,31,35,39H,3-4,21-24H2,1-2H3,(H,40,41)/t35-/m0/s1
InChIKeySRPUDSTYMYHTLE-DHUJRADRSA-N
MW586.73 g/mol
LogP6.89
Rot. Bonds11

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

[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate (PubChem CID 67012912) has the molecular formula C38H38N2O4 and a molecular weight of 586.73 g/mol. Its IUPAC name is [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate
PubChem CID67012912
Molecular FormulaC38H38N2O4
Molecular Weight586.73 g/mol
Exact Mass586.28
IUPAC Name[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate
SMILESCCc1cc2c(cc1CC)CC(NC[C@H](OC(=O)c1ccccc1)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2
InChIInChI=1S/C38H38N2O4/c1-3-26-19-29-21-31(22-30(29)20-27(26)4-2)39-23-35(44-38(42)28-13-9-6-10-14-28)32-15-17-34(37-33(32)16-18-36(41)40-37)43-24-25-11-7-5-8-12-25/h5-20,31,35,39H,3-4,21-24H2,1-2H3,(H,40,41)/t35-/m0/s1
InChIKeySRPUDSTYMYHTLE-DHUJRADRSA-N
XLogP6.89
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate?
The IUPAC name of [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate (CID 67012912) is [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate.
What is the SMILES notation for [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate?
The canonical SMILES for [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate is CCc1cc2c(cc1CC)CC(NC[C@H](OC(=O)c1ccccc1)c1ccc(OCc3ccccc3)c3[nH]c(=O)ccc13)C2.
What is the InChIKey of [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate?
The InChIKey is SRPUDSTYMYHTLE-DHUJRADRSA-N. The full InChI is InChI=1S/C38H38N2O4/c1-3-26-19-29-21-31(22-30(29)20-27(26)4-2)39-23-35(44-38(42)28-13-9-6-10-14-28)32-15-17-34(37-33(32)16-18-36(41)40-37)43-24-25-11-7-5-8-12-25/h5-20,31,35,39H,3-4,21-24H2,1-2H3,(H,40,41)/t35-/m0/s1.
What are the key properties of [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate?
[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate has a molecular weight of 586.73 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] benzoate is sourced from PubChem (CID 67012912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).