[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one

C49H48N4O5 — CID 70383795

IUPAC[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(CO)cc2c1Nc1ccccc1C.CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C
InChIInChI=1S/C28H26N2O3.C21H22N2O2/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2;1-3-6-20(25)17-12-22-19-10-9-15(13-24)11-16(19)21(17)23-18-8-5-4-7-14(18)2/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30);4-5,7-12,24H,3,6,13H2,1-2H3,(H,22,23)
InChIKeySPDHSHKKEUJBAB-UHFFFAOYSA-N
MW772.95 g/mol
LogP11.39
Rot. Bonds14

About [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one

[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (PubChem CID 70383795) has the molecular formula C49H48N4O5 and a molecular weight of 772.95 g/mol. Its IUPAC name is [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.

Molecular Properties

Compound Name[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
PubChem CID70383795
Molecular FormulaC49H48N4O5
Molecular Weight772.95 g/mol
Exact Mass772.36
IUPAC Name[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
SMILESCCCC(=O)c1cnc2ccc(CO)cc2c1Nc1ccccc1C.CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C
InChIInChI=1S/C28H26N2O3.C21H22N2O2/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2;1-3-6-20(25)17-12-22-19-10-9-15(13-24)11-16(19)21(17)23-18-8-5-4-7-14(18)2/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30);4-5,7-12,24H,3,6,13H2,1-2H3,(H,22,23)
InChIKeySPDHSHKKEUJBAB-UHFFFAOYSA-N
XLogP11.39
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 511.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The IUPAC name of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one (CID 70383795) is [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one.
What is the SMILES notation for [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The canonical SMILES for [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is CCCC(=O)c1cnc2ccc(CO)cc2c1Nc1ccccc1C.CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C.
What is the InChIKey of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
The InChIKey is SPDHSHKKEUJBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3.C21H22N2O2/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2;1-3-6-20(25)17-12-22-19-10-9-15(13-24)11-16(19)21(17)23-18-8-5-4-7-14(18)2/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30);4-5,7-12,24H,3,6,13H2,1-2H3,(H,22,23).
What are the key properties of [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one?
[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one has a molecular weight of 772.95 g/mol, XLogP of 11.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate;1-[6-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]butan-1-one is sourced from PubChem (CID 70383795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).