ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate

C31H33N3O5 — CID 141401410

IUPACethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(Nc3ccc(C(=O)c4ccccc4)cc3)ncnc2cc1OC
InChIInChI=1S/C31H33N3O5/c1-3-38-29(35)13-9-4-5-10-18-39-28-19-25-26(20-27(28)37-2)32-21-33-31(25)34-24-16-14-23(15-17-24)30(36)22-11-7-6-8-12-22/h6-8,11-12,14-17,19-21H,3-5,9-10,13,18H2,1-2H3,(H,32,33,34)
InChIKeySHISKJBFEMKXRK-UHFFFAOYSA-N
MW527.62 g/mol
LogP6.51
Rot. Bonds14

About ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate

ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate (PubChem CID 141401410) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate.

Molecular Properties

Compound Nameethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
PubChem CID141401410
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nameethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
SMILESCCOC(=O)CCCCCCOc1cc2c(Nc3ccc(C(=O)c4ccccc4)cc3)ncnc2cc1OC
InChIInChI=1S/C31H33N3O5/c1-3-38-29(35)13-9-4-5-10-18-39-28-19-25-26(20-27(28)37-2)32-21-33-31(25)34-24-16-14-23(15-17-24)30(36)22-11-7-6-8-12-22/h6-8,11-12,14-17,19-21H,3-5,9-10,13,18H2,1-2H3,(H,32,33,34)
InChIKeySHISKJBFEMKXRK-UHFFFAOYSA-N
XLogP6.51
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 45141768
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534
[2-chloro-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]-phenylmethanone
CID 18967638
ethyl N-[4-[[6-[2-(diethylamino)ethoxy]-7-methoxyquinazolin-4-yl]amino]phenyl]carbamate
CID 129010598
7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 25026628
ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate
CID 68676379
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
The IUPAC name of ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate (CID 141401410) is ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate.
What is the SMILES notation for ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
The canonical SMILES for ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate is CCOC(=O)CCCCCCOc1cc2c(Nc3ccc(C(=O)c4ccccc4)cc3)ncnc2cc1OC.
What is the InChIKey of ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
The InChIKey is SHISKJBFEMKXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-3-38-29(35)13-9-4-5-10-18-39-28-19-25-26(20-27(28)37-2)32-21-33-31(25)34-24-16-14-23(15-17-24)30(36)22-11-7-6-8-12-22/h6-8,11-12,14-17,19-21H,3-5,9-10,13,18H2,1-2H3,(H,32,33,34).
What are the key properties of ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate?
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate has a molecular weight of 527.62 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate is sourced from PubChem (CID 141401410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).