N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide

C34H48ClN3O4 — CID 22095231

IUPACN-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C(C)(C)CC(=O)N3)c1
InChIInChI=1S/C34H48ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(39)36-25-19-17-18-24(21-25)33(42)37-27-22-26(35)31-30(32(27)41)34(2,3)23-29(40)38-31/h17-19,21-22,41H,4-16,20,23H2,1-3H3,(H,36,39)(H,37,42)(H,38,40)
InChIKeyNQMTVBXPGKWRJC-UHFFFAOYSA-N
MW598.23 g/mol
LogP9.34
Rot. Bonds17

About N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide

N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide (PubChem CID 22095231) has the molecular formula C34H48ClN3O4 and a molecular weight of 598.23 g/mol. Its IUPAC name is N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide.

Molecular Properties

Compound NameN-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide
PubChem CID22095231
Molecular FormulaC34H48ClN3O4
Molecular Weight598.23 g/mol
Exact Mass597.33
IUPAC NameN-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C(C)(C)CC(=O)N3)c1
InChIInChI=1S/C34H48ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(39)36-25-19-17-18-24(21-25)33(42)37-27-22-26(35)31-30(32(27)41)34(2,3)23-29(40)38-31/h17-19,21-22,41H,4-16,20,23H2,1-3H3,(H,36,39)(H,37,42)(H,38,40)
InChIKeyNQMTVBXPGKWRJC-UHFFFAOYSA-N
XLogP9.34
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.23
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide?
The IUPAC name of N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide (CID 22095231) is N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide.
What is the SMILES notation for N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide?
The canonical SMILES for N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cc(Cl)c3c(c2O)C(C)(C)CC(=O)N3)c1.
What is the InChIKey of N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide?
The InChIKey is NQMTVBXPGKWRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(39)36-25-19-17-18-24(21-25)33(42)37-27-22-26(35)31-30(32(27)41)34(2,3)23-29(40)38-31/h17-19,21-22,41H,4-16,20,23H2,1-3H3,(H,36,39)(H,37,42)(H,38,40).
What are the key properties of N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide?
N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide has a molecular weight of 598.23 g/mol, XLogP of 9.34, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-5-hydroxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)-3-(hexadecanoylamino)benzamide is sourced from PubChem (CID 22095231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).