methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate

C22H31N3O4 — CID 71851736

IUPACmethyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate
SMILESCOC(=O)CCCCCCCNC(=O)CCCn1c(C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O4/c1-17-24-19-12-8-7-11-18(19)22(28)25(17)16-10-13-20(26)23-15-9-5-3-4-6-14-21(27)29-2/h7-8,11-12H,3-6,9-10,13-16H2,1-2H3,(H,23,26)
InChIKeyHLWLAYVJNBZPGD-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.11
Rot. Bonds12

About methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate

methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate (PubChem CID 71851736) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate.

Molecular Properties

Compound Namemethyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate
PubChem CID71851736
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namemethyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate
SMILESCOC(=O)CCCCCCCNC(=O)CCCn1c(C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O4/c1-17-24-19-12-8-7-11-18(19)22(28)25(17)16-10-13-20(26)23-15-9-5-3-4-6-14-21(27)29-2/h7-8,11-12H,3-6,9-10,13-16H2,1-2H3,(H,23,26)
InChIKeyHLWLAYVJNBZPGD-UHFFFAOYSA-N
XLogP3.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate with MolForge

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Related Compounds

N-tert-butyl-4-(2-methyl-4-oxoquinazolin-3-yl)butanamide
CID 54672499
methyl 2-[(2-methyl-4-oxoquinazolin-3-yl)methylsulfanyl]acetate
CID 21004517
methyl 6-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]hexanoate
CID 111352368
2-methyl-3-[3-(methylamino)propyl]quinazolin-4-one
CID 30370658
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-phenylphenyl)phenyl]butanamide
CID 167956083
methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate
CID 23381326
methyl 6-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]hexanoate
CID 9221034
methyl 6-[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanoate
CID 8736897
methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate
CID 7201872
methyl 3-[2-(chloromethyl)-4-oxoquinazolin-3-yl]propanoate
CID 61295376
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
N-nonyl-4-(4-oxoquinazolin-3-yl)butanamide
CID 43052254

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate?
The IUPAC name of methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate (CID 71851736) is methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate.
What is the SMILES notation for methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate?
The canonical SMILES for methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate is COC(=O)CCCCCCCNC(=O)CCCn1c(C)nc2ccccc2c1=O.
What is the InChIKey of methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate?
The InChIKey is HLWLAYVJNBZPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-17-24-19-12-8-7-11-18(19)22(28)25(17)16-10-13-20(26)23-15-9-5-3-4-6-14-21(27)29-2/h7-8,11-12H,3-6,9-10,13-16H2,1-2H3,(H,23,26).
What are the key properties of methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate?
methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate has a molecular weight of 401.51 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate is sourced from PubChem (CID 71851736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).