methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate

C22H23N3O4 — CID 4905503

IUPACmethyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-29-22(28)17-10-5-7-12-19(17)24-20(26)13-3-2-8-14-25-15-23-18-11-6-4-9-16(18)21(25)27/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,24,26)
InChIKeyPHSKMTWLGPVOHI-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.38
Rot. Bonds8

About methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate

methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate (PubChem CID 4905503) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate
PubChem CID4905503
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCCCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-29-22(28)17-10-5-7-12-19(17)24-20(26)13-3-2-8-14-25-15-23-18-11-6-4-9-16(18)21(25)27/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,24,26)
InChIKeyPHSKMTWLGPVOHI-UHFFFAOYSA-N
XLogP3.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
6-(4-oxoquinazolin-3-yl)-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 4899813
N-(2,5-dichlorophenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 46666719
N-(4-tert-butylphenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 34756761
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
N-(4-nitrophenyl)-6-(4-oxoquinazolin-3-yl)hexanamide
CID 4904289
N,3-dimethyl-4-[4-(4-oxoquinazolin-3-yl)butanoylamino]benzamide
CID 131941837
3-(4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4870595
N-nonyl-4-(4-oxoquinazolin-3-yl)butanamide
CID 43052254
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
N-[2-(difluoromethoxy)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 27147340
N-[2-(4-methylphenoxy)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 27147986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate?
The IUPAC name of methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate (CID 4905503) is methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate.
What is the SMILES notation for methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate?
The canonical SMILES for methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCCCn1cnc2ccccc2c1=O.
What is the InChIKey of methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate?
The InChIKey is PHSKMTWLGPVOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-29-22(28)17-10-5-7-12-19(17)24-20(26)13-3-2-8-14-25-15-23-18-11-6-4-9-16(18)21(25)27/h4-7,9-12,15H,2-3,8,13-14H2,1H3,(H,24,26).
What are the key properties of methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate?
methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-oxoquinazolin-3-yl)hexanoylamino]benzoate is sourced from PubChem (CID 4905503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).