3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate

C28H28N4O4 — CID 87617349

IUPAC3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate
SMILESC#Cc1cccc(Nc2ncnc3cccc(CN4CCC(C(=O)OCC=C)C(C(=O)OC)C4)c23)c1
InChIInChI=1S/C28H28N4O4/c1-4-14-36-28(34)22-12-13-32(17-23(22)27(33)35-3)16-20-9-7-11-24-25(20)26(30-18-29-24)31-21-10-6-8-19(5-2)15-21/h2,4,6-11,15,18,22-23H,1,12-14,16-17H2,3H3,(H,29,30,31)
InChIKeyATBRHOQXEUJMHE-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.69
Rot. Bonds8

About 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate

3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate (PubChem CID 87617349) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate
PubChem CID87617349
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate
SMILESC#Cc1cccc(Nc2ncnc3cccc(CN4CCC(C(=O)OCC=C)C(C(=O)OC)C4)c23)c1
InChIInChI=1S/C28H28N4O4/c1-4-14-36-28(34)22-12-13-32(17-23(22)27(33)35-3)16-20-9-7-11-24-25(20)26(30-18-29-24)31-21-10-6-8-19(5-2)15-21/h2,4,6-11,15,18,22-23H,1,12-14,16-17H2,3H3,(H,29,30,31)
InChIKeyATBRHOQXEUJMHE-UHFFFAOYSA-N
XLogP3.69
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-amino-1-[[4-(3-methoxyanilino)quinazolin-5-yl]methyl]piperidine-3-carbonyl]azanium
CID 143303213
1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-(prop-2-enoxycarbonylamino)piperidine-3-carboxylic acid
CID 75235551
1-[(3S,4R)-4-amino-1-[[4-(3-ethynylanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-yl]ethanone
CID 58147868
N-(3-ethynylphenyl)-5-[(4-methylpiperidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 88536056
tert-butyl N-[1-[[4-(3-ethynylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 88531801
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 158033595
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 44599964
N-(3-ethynylphenyl)-7-methoxyquinazolin-4-amine;2-hydroxyacetic acid
CID 175292977
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate?
The IUPAC name of 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate (CID 87617349) is 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate is C#Cc1cccc(Nc2ncnc3cccc(CN4CCC(C(=O)OCC=C)C(C(=O)OC)C4)c23)c1.
What is the InChIKey of 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate?
The InChIKey is ATBRHOQXEUJMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-4-14-36-28(34)22-12-13-32(17-23(22)27(33)35-3)16-20-9-7-11-24-25(20)26(30-18-29-24)31-21-10-6-8-19(5-2)15-21/h2,4,6-11,15,18,22-23H,1,12-14,16-17H2,3H3,(H,29,30,31).
What are the key properties of 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate?
3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 4-O-prop-2-enyl 1-[[4-(3-ethynylanilino)quinazolin-5-yl]methyl]piperidine-3,4-dicarboxylate is sourced from PubChem (CID 87617349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).