6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one

C20H28N4O3S — CID 136826347

IUPAC6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3C[C@@H](N4CCCC4)[C@H](SC)C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C20H28N4O3S/c1-26-16-8-13-14(9-17(16)27-2)21-19(22-20(13)25)12-23-10-15(18(11-23)28-3)24-6-4-5-7-24/h8-9,15,18H,4-7,10-12H2,1-3H3,(H,21,22,25)/t15-,18-/m1/s1
InChIKeyIXKQWVHGVCUEDA-CRAIPNDOSA-N
MW404.54 g/mol
LogP1.95
Rot. Bonds6

About 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one

6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 136826347) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID136826347
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCOc1cc2nc(CN3C[C@@H](N4CCCC4)[C@H](SC)C3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C20H28N4O3S/c1-26-16-8-13-14(9-17(16)27-2)21-19(22-20(13)25)12-23-10-15(18(11-23)28-3)24-6-4-5-7-24/h8-9,15,18H,4-7,10-12H2,1-3H3,(H,21,22,25)/t15-,18-/m1/s1
InChIKeyIXKQWVHGVCUEDA-CRAIPNDOSA-N
XLogP1.95
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (CID 136826347) is 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is COc1cc2nc(CN3C[C@@H](N4CCCC4)[C@H](SC)C3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is IXKQWVHGVCUEDA-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-26-16-8-13-14(9-17(16)27-2)21-19(22-20(13)25)12-23-10-15(18(11-23)28-3)24-6-4-5-7-24/h8-9,15,18H,4-7,10-12H2,1-3H3,(H,21,22,25)/t15-,18-/m1/s1.
What are the key properties of 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 404.54 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136826347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).