6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide

C25H26N4O5S — CID 3236801

IUPAC6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide
SMILESCOc1ccc(CNC(=O)CCCCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C25H26N4O5S/c1-32-18-8-6-17(7-9-18)15-27-23(30)5-3-2-4-11-29-24(31)19-13-21-22(34-16-33-21)14-20(19)28-25(29)35-12-10-26/h6-9,13-14H,2-5,11-12,15-16H2,1H3,(H,27,30)
InChIKeyHYJKSGULZFCMDG-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.63
Rot. Bonds11

About 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide

6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide (PubChem CID 3236801) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide.

Molecular Properties

Compound Name6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide
PubChem CID3236801
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide
SMILESCOc1ccc(CNC(=O)CCCCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1
InChIInChI=1S/C25H26N4O5S/c1-32-18-8-6-17(7-9-18)15-27-23(30)5-3-2-4-11-29-24(31)19-13-21-22(34-16-33-21)14-20(19)28-25(29)35-12-10-26/h6-9,13-14H,2-5,11-12,15-16H2,1H3,(H,27,30)
InChIKeyHYJKSGULZFCMDG-UHFFFAOYSA-N
XLogP3.63
TPSA115.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(6-{[(diethylcarbamoyl)methyl]sulfanyl}-8-oxo-2H,7H,8H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 16033809
2-(3-benzyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 168271630
2-(3-benzyl-6,7-dimethoxy-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 168275744
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1346584
N-(6,7-dimethoxy-4-oxo-3,1-benzothiazin-2-yl)benzamide
CID 2810066
7-(1,3-benzodioxol-5-ylmethyl)-6-{[2-(2-methylpiperidin-1-yl)-2-oxoethyl]thio}[1,3]dioxolo[4,5-g]quinazolin-8(7H)-one
CID 3236102
14,14-difluoro-9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
CID 162763906
9-oxo-N-(2-pyrrolidin-1-ylethyl)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaene-4-carboxamide
CID 162763916
6-(3-methoxyphenyl)-7H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 135511101
N-(1,3-benzodioxol-5-yl)-2-{[3-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide
CID 660998
N-(1,3-benzodioxol-5-yl)-2-(4-oxoquinazolin-3(4H)-yl)acetamide
CID 853388
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 1085339

Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide?
The IUPAC name of 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide (CID 3236801) is 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide.
What is the SMILES notation for 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide?
The canonical SMILES for 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide is COc1ccc(CNC(=O)CCCCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1.
What is the InChIKey of 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide?
The InChIKey is HYJKSGULZFCMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-32-18-8-6-17(7-9-18)15-27-23(30)5-3-2-4-11-29-24(31)19-13-21-22(34-16-33-21)14-20(19)28-25(29)35-12-10-26/h6-9,13-14H,2-5,11-12,15-16H2,1H3,(H,27,30).
What are the key properties of 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide?
6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide has a molecular weight of 494.57 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyanomethylsulfanyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]hexanamide is sourced from PubChem (CID 3236801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).