(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid

C22H21N3O6 — CID 10137103

IUPAC(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(C/C=C/C(=O)O)c(=O)n3C)cc1
InChIInChI=1S/C22H21N3O6/c1-24-18-10-7-15(20(28)23-13-14-5-8-16(31-2)9-6-14)12-17(18)21(29)25(22(24)30)11-3-4-19(26)27/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,26,27)/b4-3+
InChIKeyOHEHTDFUSBEUGJ-ONEGZZNKSA-N
MW423.43 g/mol
LogP1.28
Rot. Bonds7

About (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid

(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid (PubChem CID 10137103) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid
PubChem CID10137103
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(C/C=C/C(=O)O)c(=O)n3C)cc1
InChIInChI=1S/C22H21N3O6/c1-24-18-10-7-15(20(28)23-13-14-5-8-16(31-2)9-6-14)12-17(18)21(29)25(22(24)30)11-3-4-19(26)27/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,26,27)/b4-3+
InChIKeyOHEHTDFUSBEUGJ-ONEGZZNKSA-N
XLogP1.28
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-1-methyl-3-(3-methylbut-2-enyl)-2,4-dioxoquinazoline-6-carboxamide
CID 10112057
2-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
CID 70149214
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-[(E)-3-pyridin-3-ylprop-2-enyl]quinazoline-6-carboxamide
CID 10204611
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-phenylpropyl)quinazoline-6-carboxamide
CID 10115305
3-(cyclopropylmethyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10200588
2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 70148537
3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10187024
tert-butyl-[5-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]-2-pyridinyl]carbamic acid
CID 70148240
methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
CID 59034422
[3-(dimethylamino)-2,2-dimethylpropyl] 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 59926355
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-methoxybenzamide
CID 110785359

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid (CID 10137103) is (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid is COc1ccc(CNC(=O)c2ccc3c(c2)c(=O)n(C/C=C/C(=O)O)c(=O)n3C)cc1.
What is the InChIKey of (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid?
The InChIKey is OHEHTDFUSBEUGJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-24-18-10-7-15(20(28)23-13-14-5-8-16(31-2)9-6-14)12-17(18)21(29)25(22(24)30)11-3-4-19(26)27/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,26,27)/b4-3+.
What are the key properties of (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid?
(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid has a molecular weight of 423.43 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid is sourced from PubChem (CID 10137103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).