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

C19H22N4O4S — CID 136796830

IUPAC2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOCC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(C(=O)c1cccs1)CC2
InChIInChI=1S/C19H22N4O4S/c1-27-11-16(24)23-7-2-4-14(23)17-20-13-6-8-22(10-12(13)18(25)21-17)19(26)15-5-3-9-28-15/h3,5,9,14H,2,4,6-8,10-11H2,1H3,(H,20,21,25)
InChIKeyCOWDZLQYDLFIGQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.34
Rot. Bonds4

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

2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796830) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796830
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOCC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(C(=O)c1cccs1)CC2
InChIInChI=1S/C19H22N4O4S/c1-27-11-16(24)23-7-2-4-14(23)17-20-13-6-8-22(10-12(13)18(25)21-17)19(26)15-5-3-9-28-15/h3,5,9,14H,2,4,6-8,10-11H2,1H3,(H,20,21,25)
InChIKeyCOWDZLQYDLFIGQ-UHFFFAOYSA-N
XLogP1.34
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681663
2-[(2S)-1-(2-methylpropanoyl)piperidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860325
2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681667
7-(thiophene-2-carbonyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681688
6-acetyl-2-[(2S)-1-(2-methoxyacetyl)piperidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774869
6-propan-2-yl-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891216
2-[(3R)-1-propanoylpiperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891916
2-[(2S)-1-benzoylpiperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869518
6-(4-methylcyclohexyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891810
6-(cyclohexylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681630
2-[1-(cyclopentanecarbonyl)piperidin-2-yl]-6-(2-methoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796355
2-[(2R)-1-(1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136764041

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796830) is 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COCC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CN(C(=O)c1cccs1)CC2.
What is the InChIKey of 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is COWDZLQYDLFIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-27-11-16(24)23-7-2-4-14(23)17-20-13-6-8-22(10-12(13)18(25)21-17)19(26)15-5-3-9-28-15/h3,5,9,14H,2,4,6-8,10-11H2,1H3,(H,20,21,25).
What are the key properties of 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 402.48 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).