methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

C24H24N4O5 — CID 137263431

IUPACmethyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)c1C
InChIInChI=1S/C24H24N4O5/c1-5-8-28-14(2)9-17(15(28)3)10-18(12-25)24(31)33-13-21-26-20-11-16(23(30)32-4)6-7-19(20)22(29)27-21/h6-7,9-11H,5,8,13H2,1-4H3,(H,26,27,29)/b18-10-
InChIKeyWIXXAEPBOIWEEM-ZDLGFXPLSA-N
MW448.48 g/mol
LogP3.19
Rot. Bonds7

About methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 137263431) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID137263431
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)c1C
InChIInChI=1S/C24H24N4O5/c1-5-8-28-14(2)9-17(15(28)3)10-18(12-25)24(31)33-13-21-26-20-11-16(23(30)32-4)6-7-19(20)22(29)27-21/h6-7,9-11H,5,8,13H2,1-4H3,(H,26,27,29)/b18-10-
InChIKeyWIXXAEPBOIWEEM-ZDLGFXPLSA-N
XLogP3.19
TPSA127.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2418403
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6071156
1,3-benzothiazol-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2524097
(3-methoxyphenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 16569926
imidazo[1,2-a]pyridin-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819167
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18291726
[2-(4-methylsulfanylphenyl)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319683
[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819480
methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7897938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 137263431) is methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is CCCn1c(C)cc(/C=C(/C#N)C(=O)OCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)c1C.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is WIXXAEPBOIWEEM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-5-8-28-14(2)9-17(15(28)3)10-18(12-25)24(31)33-13-21-26-20-11-16(23(30)32-4)6-7-19(20)22(29)27-21/h6-7,9-11H,5,8,13H2,1-4H3,(H,26,27,29)/b18-10-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 137263431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).