methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate

C24H27N3O6 — CID 78341846

IUPACmethyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=O)N(CCCCCC(=O)NCc3ccc(OC)cc3)C(=O)C2C=C1
InChIInChI=1S/C24H27N3O6/c1-32-18-10-7-16(8-11-18)15-25-21(28)6-4-3-5-13-27-22(29)19-12-9-17(23(30)33-2)14-20(19)26-24(27)31/h7-12,14,19H,3-6,13,15H2,1-2H3,(H,25,28)
InChIKeyHQQHMWLBIULSTL-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.56
Rot. Bonds10

About methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate

methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate (PubChem CID 78341846) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
PubChem CID78341846
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namemethyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=O)N(CCCCCC(=O)NCc3ccc(OC)cc3)C(=O)C2C=C1
InChIInChI=1S/C24H27N3O6/c1-32-18-10-7-16(8-11-18)15-25-21(28)6-4-3-5-13-27-22(29)19-12-9-17(23(30)33-2)14-20(19)26-24(27)31/h7-12,14,19H,3-6,13,15H2,1-2H3,(H,25,28)
InChIKeyHQQHMWLBIULSTL-UHFFFAOYSA-N
XLogP2.56
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate with MolForge

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Related Compounds

3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 78328408
N-[(4-methoxyphenyl)methyl]-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78375306
3-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-4aH-quinazoline-7-carboxamide
CID 73216905
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021
N-[(2-methoxyphenyl)methyl]-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78343273
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]hexanamide
CID 78328371
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
4-(6-bromo-2,4-dioxo-4aH-quinazolin-3-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]butanamide
CID 75196755
N,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135
6-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-[(4-chlorophenyl)methyl]hexanamide
CID 78376572
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate (CID 78341846) is methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate is COC(=O)C1=CC2=NC(=O)N(CCCCCC(=O)NCc3ccc(OC)cc3)C(=O)C2C=C1.
What is the InChIKey of methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The InChIKey is HQQHMWLBIULSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-32-18-10-7-16(8-11-18)15-25-21(28)6-4-3-5-13-27-22(29)19-12-9-17(23(30)33-2)14-20(19)26-24(27)31/h7-12,14,19H,3-6,13,15H2,1-2H3,(H,25,28).
What are the key properties of methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate?
methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 78341846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).