[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C24H24N4O6S — CID 4852797

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESN#CCn1c(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H24N4O6S/c25-11-12-28-22(26-21-4-2-1-3-20(21)24(28)30)17-34-23(29)10-7-18-5-8-19(9-6-18)35(31,32)27-13-15-33-16-14-27/h1-6,8-9H,7,10,12-17H2
InChIKeyKSSPLGVVWWPVDL-UHFFFAOYSA-N
MW496.55 g/mol
LogP1.62
Rot. Bonds8

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 4852797) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID4852797
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESN#CCn1c(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C24H24N4O6S/c25-11-12-28-22(26-21-4-2-1-3-20(21)24(28)30)17-34-23(29)10-7-18-5-8-19(9-6-18)35(31,32)27-13-15-33-16-14-27/h1-6,8-9H,7,10,12-17H2
InChIKeyKSSPLGVVWWPVDL-UHFFFAOYSA-N
XLogP1.62
TPSA131.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[2-(morpholin-4-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 3933787
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135415501
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-(4-methylphenyl)sulfanylacetate
CID 4781328
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4856602
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4858072
(4-oxo-3H-quinazolin-2-yl)methyl 4-(dimethylsulfamoyl)benzoate
CID 135464878
(4-oxo-3H-quinazolin-2-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135527291
2-[(1,1-dioxido-1,2-benzothiazol-3-yl)(methyl)amino]ethyl (4-oxoquinazolin-3(4H)-yl)acetate
CID 1255572
2-(Morpholine-4-ylsulfonyl)pyrido[2,1-b]-quinazolin-11-one
CID 129759581
Ethyl 4-{[4-(6-fluoro-4-oxo-3,4-dihydroquinazolin-3-YL)piperidin-1-YL]sulfonyl}benzoate
CID 50828251
Ethyl 4-{[4-(7-fluoro-4-oxo-3,4-dihydroquinazolin-3-YL)piperidin-1-YL]sulfonyl}benzoate
CID 50828291
1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxamide
CID 135768652

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 4852797) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is N#CCn1c(COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is KSSPLGVVWWPVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c25-11-12-28-22(26-21-4-2-1-3-20(21)24(28)30)17-34-23(29)10-7-18-5-8-19(9-6-18)35(31,32)27-13-15-33-16-14-27/h1-6,8-9H,7,10,12-17H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 496.55 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 4852797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).