methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate

C29H35N5O4 — CID 45488523

IUPACmethyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCCCCCCN(C(=O)Nc1cccc(C#N)c1)C(CC)c1nc2ccccc2c(=O)n1CCC(=O)OC
InChIInChI=1S/C29H35N5O4/c1-4-6-7-10-17-33(29(37)31-22-13-11-12-21(19-22)20-30)25(5-2)27-32-24-15-9-8-14-23(24)28(36)34(27)18-16-26(35)38-3/h8-9,11-15,19,25H,4-7,10,16-18H2,1-3H3,(H,31,37)
InChIKeyCROXTUUNTXKQDU-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.40
Rot. Bonds12

About methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate

methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate (PubChem CID 45488523) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate
PubChem CID45488523
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Namemethyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate
SMILESCCCCCCN(C(=O)Nc1cccc(C#N)c1)C(CC)c1nc2ccccc2c(=O)n1CCC(=O)OC
InChIInChI=1S/C29H35N5O4/c1-4-6-7-10-17-33(29(37)31-22-13-11-12-21(19-22)20-30)25(5-2)27-32-24-15-9-8-14-23(24)28(36)34(27)18-16-26(35)38-3/h8-9,11-15,19,25H,4-7,10,16-18H2,1-3H3,(H,31,37)
InChIKeyCROXTUUNTXKQDU-UHFFFAOYSA-N
XLogP5.40
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate with MolForge

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Related Compounds

methyl 4-[2-[1-[hexyl-[(4-methylphenyl)carbamoyl]amino]propyl]-4-oxoquinazolin-3-yl]butanoate
CID 42657801
3-(3,4-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42717800
1-hexyl-3-(2-methoxyphenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42713559
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 42717545
3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42717799
3-(2-bromophenyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42713772
1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]-3-(2-methylphenyl)-1-pentylurea
CID 42717824
N-butyl-N-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]hexanamide
CID 42713720
1-butyl-3-(3-methylphenyl)-1-[(1R)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 7301354
3-(3-cyanophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42721335
1-butyl-3-(3-chlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42713184
N-butyl-N-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]pentanamide
CID 42713712

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate (CID 45488523) is methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate is CCCCCCN(C(=O)Nc1cccc(C#N)c1)C(CC)c1nc2ccccc2c(=O)n1CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate?
The InChIKey is CROXTUUNTXKQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-4-6-7-10-17-33(29(37)31-22-13-11-12-21(19-22)20-30)25(5-2)27-32-24-15-9-8-14-23(24)28(36)34(27)18-16-26(35)38-3/h8-9,11-15,19,25H,4-7,10,16-18H2,1-3H3,(H,31,37).
What are the key properties of methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate?
methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate has a molecular weight of 517.63 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-[(3-cyanophenyl)carbamoyl-hexylamino]propyl]-4-oxoquinazolin-3-yl]propanoate is sourced from PubChem (CID 45488523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).