methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate

C27H27N3O3 — CID 137368180

IUPACmethyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cccc3nc(CCCN)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C27H27N3O3/c1-33-27(32)21-16-13-19(14-17-21)12-15-20-7-5-10-23-25(20)26(31)30(22-8-3-2-4-9-22)24(29-23)11-6-18-28/h2-5,7-10,13-14,16-17H,6,11-12,15,18,28H2,1H3
InChIKeyRAUGELNRFQNOTD-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.85
Rot. Bonds8

About methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate

methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate (PubChem CID 137368180) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
PubChem CID137368180
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Namemethyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2cccc3nc(CCCN)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C27H27N3O3/c1-33-27(32)21-16-13-19(14-17-21)12-15-20-7-5-10-23-25(20)26(31)30(22-8-3-2-4-9-22)24(29-23)11-6-18-28/h2-5,7-10,13-14,16-17H,6,11-12,15,18,28H2,1H3
InChIKeyRAUGELNRFQNOTD-UHFFFAOYSA-N
XLogP3.85
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
methyl 4-(3,5-dichloro-6-oxo-1-phenylpyrazin-2-yl)benzoate
CID 45269852
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
5-bromo-3-phenyl-2-propylquinazolin-4-one
CID 142506267
2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide
CID 142506241
methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate
CID 23276189
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18275544
[4-(2-butyl-4-oxoquinazolin-3-yl)phenyl]methyl N-tert-butylcarbamate
CID 24989164
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
ethane;methyl 4-[2-[3-ethyl-2-(methylamino)phenyl]ethyl]benzoate
CID 144819152
methyl 4-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoate
CID 6616536

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate (CID 137368180) is methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate is COC(=O)c1ccc(CCc2cccc3nc(CCCN)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
The InChIKey is RAUGELNRFQNOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-33-27(32)21-16-13-19(14-17-21)12-15-20-7-5-10-23-25(20)26(31)30(22-8-3-2-4-9-22)24(29-23)11-6-18-28/h2-5,7-10,13-14,16-17H,6,11-12,15,18,28H2,1H3.
What are the key properties of methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate?
methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate has a molecular weight of 441.53 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(3-aminopropyl)-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate is sourced from PubChem (CID 137368180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).