ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate

C30H39N3O4 — CID 42717239

IUPACethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
SMILESCCCCCCN(C(=O)CCC(=O)OCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C30H39N3O4/c1-5-8-9-12-21-32(27(34)19-20-28(35)37-7-3)26(6-2)29-31-25-14-11-10-13-24(25)30(36)33(29)23-17-15-22(4)16-18-23/h10-11,13-18,26H,5-9,12,19-21H2,1-4H3
InChIKeySJQGWWGRIQUZDO-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.90
Rot. Bonds13

About ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate

ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate (PubChem CID 42717239) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
PubChem CID42717239
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Nameethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
SMILESCCCCCCN(C(=O)CCC(=O)OCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C30H39N3O4/c1-5-8-9-12-21-32(27(34)19-20-28(35)37-7-3)26(6-2)29-31-25-14-11-10-13-24(25)30(36)33(29)23-17-15-22(4)16-18-23/h10-11,13-18,26H,5-9,12,19-21H2,1-4H3
InChIKeySJQGWWGRIQUZDO-UHFFFAOYSA-N
XLogP5.90
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-4-oxobutanoate
CID 4007499
N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]octanamide
CID 5141628
ethyl 4-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl-propylamino]-4-oxobutanoate
CID 42722732
N-(3-methylbutyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]hexanamide
CID 42717885
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyltetradecanamide
CID 42718891
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexyldecanamide
CID 42722894
N-hexyl-N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]dodecanamide
CID 98429512
N-[(1S)-1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbutanamide
CID 7481982
N-[2-(dimethylamino)ethyl]-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]heptanamide
CID 42716453
ethyl 4-[ethyl-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate
CID 42719134
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
CID 42711715
N-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-N-[2-(dimethylamino)ethyl]octanamide
CID 42719576

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate (CID 42717239) is ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate is CCCCCCN(C(=O)CCC(=O)OCC)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate?
The InChIKey is SJQGWWGRIQUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-5-8-9-12-21-32(27(34)19-20-28(35)37-7-3)26(6-2)29-31-25-14-11-10-13-24(25)30(36)33(29)23-17-15-22(4)16-18-23/h10-11,13-18,26H,5-9,12,19-21H2,1-4H3.
What are the key properties of ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate?
ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate has a molecular weight of 505.66 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[hexyl-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42717239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).