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

C21H26N4O5S — CID 136850459

IUPAC2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1CC(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1
InChIInChI=1S/C21H26N4O5S/c1-30-18-6-4-3-5-14(18)11-19(26)24-9-7-15(12-24)20-22-17-13-25(31(2,28)29)10-8-16(17)21(27)23-20/h3-6,15H,7-13H2,1-2H3,(H,22,23,27)/t15-/m1/s1
InChIKeyVLJOUCSXMSFHFR-OAHLLOKOSA-N
MW446.53 g/mol
LogP0.65
Rot. Bonds5

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

2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136850459) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136850459
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccccc1CC(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1
InChIInChI=1S/C21H26N4O5S/c1-30-18-6-4-3-5-14(18)11-19(26)24-9-7-15(12-24)20-22-17-13-25(31(2,28)29)10-8-16(17)21(27)23-20/h3-6,15H,7-13H2,1-2H3,(H,22,23,27)/t15-/m1/s1
InChIKeyVLJOUCSXMSFHFR-OAHLLOKOSA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-acetyl-2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797000
2-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796911
2-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136797067
2-[(3S)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850794
2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136869431
2-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795642
7-methylsulfonyl-2-[(3S)-1-[(2S)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891612
2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136892041
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
7-[(2-methoxyphenyl)methyl]-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136850538
7-acetyl-2-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774936
2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796913

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccccc1CC(=O)N1CC[C@@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1.
What is the InChIKey of 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VLJOUCSXMSFHFR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-30-18-6-4-3-5-14(18)11-19(26)24-9-7-15(12-24)20-22-17-13-25(31(2,28)29)10-8-16(17)21(27)23-20/h3-6,15H,7-13H2,1-2H3,(H,22,23,27)/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-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 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136850459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).