N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide

C25H21N3O6 — CID 10182958

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3c2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-32-18-6-2-15(3-7-18)13-28-24(30)19-11-17(5-8-20(19)27-25(28)31)23(29)26-12-16-4-9-21-22(10-16)34-14-33-21/h2-11H,12-14H2,1H3,(H,26,29)(H,27,31)
InChIKeyLGNGPQGEXSRQNC-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.41
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide (PubChem CID 10182958) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
PubChem CID10182958
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide
SMILESCOc1ccc(Cn2c(=O)[nH]c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3c2=O)cc1
InChIInChI=1S/C25H21N3O6/c1-32-18-6-2-15(3-7-18)13-28-24(30)19-11-17(5-8-20(19)27-25(28)31)23(29)26-12-16-4-9-21-22(10-16)34-14-33-21/h2-11H,12-14H2,1H3,(H,26,29)(H,27,31)
InChIKeyLGNGPQGEXSRQNC-UHFFFAOYSA-N
XLogP2.41
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-3-(2-phenylethyl)-1H-quinazoline-6-carboxamide
CID 91514837
N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15995150
N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15988112
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 22449593
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 3541728
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
[4-[[7-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]methyl acetate
CID 150893405
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027472
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide (CID 10182958) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide is COc1ccc(Cn2c(=O)[nH]c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3c2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide?
The InChIKey is LGNGPQGEXSRQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-32-18-6-2-15(3-7-18)13-28-24(30)19-11-17(5-8-20(19)27-25(28)31)23(29)26-12-16-4-9-21-22(10-16)34-14-33-21/h2-11H,12-14H2,1H3,(H,26,29)(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide has a molecular weight of 459.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-6-carboxamide is sourced from PubChem (CID 10182958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).