[5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate

C25H26N2O4 — CID 19024111

IUPAC[5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C(=O)Nc1cc(C)c3ccccc3n1)O2
InChIInChI=1S/C25H26N2O4/c1-13-12-22(26-20-9-7-6-8-18(13)20)27-25(29)21-11-10-19-16(4)23(30-17(5)28)14(2)15(3)24(19)31-21/h6-9,12,21H,10-11H2,1-5H3,(H,26,27,29)
InChIKeyKPLYUTYSXXHUSG-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.73
Rot. Bonds3

About [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate

[5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate (PubChem CID 19024111) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate.

Molecular Properties

Compound Name[5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate
PubChem CID19024111
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C(=O)Nc1cc(C)c3ccccc3n1)O2
InChIInChI=1S/C25H26N2O4/c1-13-12-22(26-20-9-7-6-8-18(13)20)27-25(29)21-11-10-19-16(4)23(30-17(5)28)14(2)15(3)24(19)31-21/h6-9,12,21H,10-11H2,1-5H3,(H,26,27,29)
InChIKeyKPLYUTYSXXHUSG-UHFFFAOYSA-N
XLogP4.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate?
The IUPAC name of [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate (CID 19024111) is [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate.
What is the SMILES notation for [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate?
The canonical SMILES for [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C(=O)Nc1cc(C)c3ccccc3n1)O2.
What is the InChIKey of [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate?
The InChIKey is KPLYUTYSXXHUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-13-12-22(26-20-9-7-6-8-18(13)20)27-25(29)21-11-10-19-16(4)23(30-17(5)28)14(2)15(3)24(19)31-21/h6-9,12,21H,10-11H2,1-5H3,(H,26,27,29).
What are the key properties of [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate?
[5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate has a molecular weight of 418.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7,8-trimethyl-2-[(4-methylquinolin-2-yl)carbamoyl]-3,4-dihydro-2H-chromen-6-yl] acetate is sourced from PubChem (CID 19024111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).