[2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate

C26H30N2O3 — CID 19023988

IUPAC[2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CNc1cc(C)c3ccccc3n1)O2
InChIInChI=1S/C26H30N2O3/c1-15-13-23(28-22-10-8-7-9-20(15)22)27-14-26(6)12-11-21-18(4)24(30-19(5)29)16(2)17(3)25(21)31-26/h7-10,13H,11-12,14H2,1-6H3,(H,27,28)
InChIKeyPPVQTHKNTOJRAQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.59
Rot. Bonds4

About [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate

[2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate (PubChem CID 19023988) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate
PubChem CID19023988
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name[2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CNc1cc(C)c3ccccc3n1)O2
InChIInChI=1S/C26H30N2O3/c1-15-13-23(28-22-10-8-7-9-20(15)22)27-14-26(6)12-11-21-18(4)24(30-19(5)29)16(2)17(3)25(21)31-26/h7-10,13H,11-12,14H2,1-6H3,(H,27,28)
InChIKeyPPVQTHKNTOJRAQ-UHFFFAOYSA-N
XLogP5.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.59
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 [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate (CID 19023988) is [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CNc1cc(C)c3ccccc3n1)O2.
What is the InChIKey of [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is PPVQTHKNTOJRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-15-13-23(28-22-10-8-7-9-20(15)22)27-14-26(6)12-11-21-18(4)24(30-19(5)29)16(2)17(3)25(21)31-26/h7-10,13H,11-12,14H2,1-6H3,(H,27,28).
What are the key properties of [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate?
[2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 418.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,7,8-tetramethyl-2-[[(4-methylquinolin-2-yl)amino]methyl]-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 19023988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).