2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H26N4O5S — CID 136796911

IUPAC2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1CC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C21H26N4O5S/c1-30-18-8-4-3-6-14(18)12-19(26)25-10-5-7-17(25)20-22-16-13-24(31(2,28)29)11-9-15(16)21(27)23-20/h3-4,6,8,17H,5,7,9-13H2,1-2H3,(H,22,23,27)
InChIKeyCRCFRSDCOBNPFC-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.00
Rot. Bonds5

About 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136796911) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136796911
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1CC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CCN(S(C)(=O)=O)C2
InChIInChI=1S/C21H26N4O5S/c1-30-18-8-4-3-6-14(18)12-19(26)25-10-5-7-17(25)20-22-16-13-24(31(2,28)29)11-9-15(16)21(27)23-20/h3-4,6,8,17H,5,7,9-13H2,1-2H3,(H,22,23,27)
InChIKeyCRCFRSDCOBNPFC-UHFFFAOYSA-N
XLogP1.00
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913
7-acetyl-2-[(2S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774903
2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850459
7-methylsulfonyl-2-[(2R)-1-(2-phenylacetyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850752
7-methylsulfonyl-2-[1-(2-thiophen-3-ylacetyl)pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796918
2-[(2R)-1-[2-(2-fluorophenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850650
2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136850448
2-[(2S)-1-(2-fluorobenzoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850757
7-acetyl-2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797000
7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891653
2-[1-(2,2-dimethylpropanoyl)piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796682
2-[(2S)-1-[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]piperidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137158747

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136796911) is 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccccc1CC(=O)N1CCCC1c1nc2c(c(=O)[nH]1)CCN(S(C)(=O)=O)C2.
What is the InChIKey of 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CRCFRSDCOBNPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-30-18-8-4-3-6-14(18)12-19(26)25-10-5-7-17(25)20-22-16-13-24(31(2,28)29)11-9-15(16)21(27)23-20/h3-4,6,8,17H,5,7,9-13H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136796911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).