methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate

C28H26N4O6S — CID 92907199

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESCC[C@@H](Sc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1cccnc1
InChIInChI=1S/C28H26N4O6S/c1-3-24(25(33)30-14-18-5-4-10-29-13-18)39-28-31-21-12-19(27(35)36-2)7-8-20(21)26(34)32(28)15-17-6-9-22-23(11-17)38-16-37-22/h4-13,24H,3,14-16H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyOHRAXJQVOOPFSU-XMMPIXPASA-N
MW546.61 g/mol
LogP3.54
Rot. Bonds9

About methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate

methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate (PubChem CID 92907199) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate
PubChem CID92907199
Molecular FormulaC28H26N4O6S
Molecular Weight546.61 g/mol
Exact Mass546.16
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate
SMILESCC[C@@H](Sc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1cccnc1
InChIInChI=1S/C28H26N4O6S/c1-3-24(25(33)30-14-18-5-4-10-29-13-18)39-28-31-21-12-19(27(35)36-2)7-8-20(21)26(34)32(28)15-17-6-9-22-23(11-17)38-16-37-22/h4-13,24H,3,14-16H2,1-2H3,(H,30,33)/t24-/m1/s1
InChIKeyOHRAXJQVOOPFSU-XMMPIXPASA-N
XLogP3.54
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-4-oxoquinazoline-7-carboxylate
CID 4194905
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4559423
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4194908
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(4-ethylphenyl)butanamide
CID 4084019
(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 92907209
2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 3365694
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2611142
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanamide
CID 42738718
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 17411916
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4822942
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 4814027

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate (CID 92907199) is methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate is CC[C@@H](Sc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1cccnc1.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate?
The InChIKey is OHRAXJQVOOPFSU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26N4O6S/c1-3-24(25(33)30-14-18-5-4-10-29-13-18)39-28-31-21-12-19(27(35)36-2)7-8-20(21)26(34)32(28)15-17-6-9-22-23(11-17)38-16-37-22/h4-13,24H,3,14-16H2,1-2H3,(H,30,33)/t24-/m1/s1.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate?
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate has a molecular weight of 546.61 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)butan-2-yl]sulfanylquinazoline-7-carboxylate is sourced from PubChem (CID 92907199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).