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

C25H28N4O2S — CID 136795735

IUPAC2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(CN2CCCC2c2nc3c(c(=O)[nH]2)CCN(C(=O)c2cccs2)C3)cc1
InChIInChI=1S/C25H28N4O2S/c1-2-17-7-9-18(10-8-17)15-28-12-3-5-21(28)23-26-20-16-29(13-11-19(20)24(30)27-23)25(31)22-6-4-14-32-22/h4,6-10,14,21H,2-3,5,11-13,15-16H2,1H3,(H,26,27,30)
InChIKeyVMIFURZGTMJHNC-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.93
Rot. Bonds5

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

2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136795735) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136795735
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCc1ccc(CN2CCCC2c2nc3c(c(=O)[nH]2)CCN(C(=O)c2cccs2)C3)cc1
InChIInChI=1S/C25H28N4O2S/c1-2-17-7-9-18(10-8-17)15-28-12-3-5-21(28)23-26-20-16-29(13-11-19(20)24(30)27-23)25(31)22-6-4-14-32-22/h4,6-10,14,21H,2-3,5,11-13,15-16H2,1H3,(H,26,27,30)
InChIKeyVMIFURZGTMJHNC-UHFFFAOYSA-N
XLogP3.93
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681728
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
2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136682222
2-[(2R)-1-(pyridine-3-carbonyl)piperidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681483
7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681635
2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796830
2-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681663
7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796930
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136795735) is 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCc1ccc(CN2CCCC2c2nc3c(c(=O)[nH]2)CCN(C(=O)c2cccs2)C3)cc1.
What is the InChIKey of 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VMIFURZGTMJHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-2-17-7-9-18(10-8-17)15-28-12-3-5-21(28)23-26-20-16-29(13-11-19(20)24(30)27-23)25(31)22-6-4-14-32-22/h4,6-10,14,21H,2-3,5,11-13,15-16H2,1H3,(H,26,27,30).
What are the key properties of 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 448.59 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethylphenyl)methyl]pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136795735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).