[5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate

C26H32N2O4 — CID 68877687

IUPAC[5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate
SMILESCCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OC(C)=O)c3c1CCC(=O)N3)C2
InChIInChI=1S/C26H32N2O4/c1-4-16-10-18-12-20(13-19(18)11-17(16)5-2)27-14-23(30)21-6-8-24(32-15(3)29)26-22(21)7-9-25(31)28-26/h6,8,10-11,20,23,27,30H,4-5,7,9,12-14H2,1-3H3,(H,28,31)
InChIKeySOYRRKRVRHLRJR-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.41
Rot. Bonds7

About [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate

[5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate (PubChem CID 68877687) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate.

Molecular Properties

Compound Name[5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate
PubChem CID68877687
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate
SMILESCCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OC(C)=O)c3c1CCC(=O)N3)C2
InChIInChI=1S/C26H32N2O4/c1-4-16-10-18-12-20(13-19(18)11-17(16)5-2)27-14-23(30)21-6-8-24(32-15(3)29)26-22(21)7-9-25(31)28-26/h6,8,10-11,20,23,27,30H,4-5,7,9,12-14H2,1-3H3,(H,28,31)
InChIKeySOYRRKRVRHLRJR-UHFFFAOYSA-N
XLogP3.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.41
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-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate?
The IUPAC name of [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate (CID 68877687) is [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate.
What is the SMILES notation for [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate?
The canonical SMILES for [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate is CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(OC(C)=O)c3c1CCC(=O)N3)C2.
What is the InChIKey of [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate?
The InChIKey is SOYRRKRVRHLRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-4-16-10-18-12-20(13-19(18)11-17(16)5-2)27-14-23(30)21-6-8-24(32-15(3)29)26-22(21)7-9-25(31)28-26/h6,8,10-11,20,23,27,30H,4-5,7,9,12-14H2,1-3H3,(H,28,31).
What are the key properties of [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate?
[5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate has a molecular weight of 436.55 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-2-oxo-3,4-dihydro-1H-quinolin-8-yl] acetate is sourced from PubChem (CID 68877687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).