7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H22N4O4 — CID 135719592

IUPAC7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1
InChIInChI=1S/C20H22N4O4/c25-18-14-5-8-24(12-15(14)21-20(22-18)23-6-1-2-7-23)19(26)13-3-4-16-17(11-13)28-10-9-27-16/h3-4,11H,1-2,5-10,12H2,(H,21,22,25)
InChIKeyIKQBVTWNJKJZHC-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.34
Rot. Bonds2

About 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135719592) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135719592
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1
InChIInChI=1S/C20H22N4O4/c25-18-14-5-8-24(12-15(14)21-20(22-18)23-6-1-2-7-23)19(26)13-3-4-16-17(11-13)28-10-9-27-16/h3-4,11H,1-2,5-10,12H2,(H,21,22,25)
InChIKeyIKQBVTWNJKJZHC-UHFFFAOYSA-N
XLogP1.34
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135719592) is 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1ccc2c(c1)OCCO2)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IKQBVTWNJKJZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c25-18-14-5-8-24(12-15(14)21-20(22-18)23-6-1-2-7-23)19(26)13-3-4-16-17(11-13)28-10-9-27-16/h3-4,11H,1-2,5-10,12H2,(H,21,22,25).
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 382.42 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-pyrrolidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135719592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).