[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C23H22N4O3 — CID 9476796

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1C1CC1
InChIInChI=1S/C23H22N4O3/c1-15-13-17(16(2)27(15)18-8-9-18)7-10-22(28)30-14-21-25-20-6-4-3-5-19(20)23(29)26(21)12-11-24/h3-7,10,13,18H,8-9,12,14H2,1-2H3/b10-7+
InChIKeyBMZRXLMPMLNBCK-JXMROGBWSA-N
MW402.45 g/mol
LogP3.43
Rot. Bonds6

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 9476796) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID9476796
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1C1CC1
InChIInChI=1S/C23H22N4O3/c1-15-13-17(16(2)27(15)18-8-9-18)7-10-22(28)30-14-21-25-20-6-4-3-5-19(20)23(29)26(21)12-11-24/h3-7,10,13,18H,8-9,12,14H2,1-2H3/b10-7+
InChIKeyBMZRXLMPMLNBCK-JXMROGBWSA-N
XLogP3.43
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6212017
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
(2-anilino-2-oxoethyl) (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698528
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8821398
(3-methyl-1,2-oxazol-5-yl)methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476850
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(2-methoxyphenoxy)acetate
CID 8913413
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8698981
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8789622
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl pyrazine-2-carboxylate
CID 7985715

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 9476796) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C/C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c(C)n1C1CC1.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is BMZRXLMPMLNBCK-JXMROGBWSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-13-17(16(2)27(15)18-8-9-18)7-10-22(28)30-14-21-25-20-6-4-3-5-19(20)23(29)26(21)12-11-24/h3-7,10,13,18H,8-9,12,14H2,1-2H3/b10-7+.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 402.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 9476796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).