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

C17H26N4O4S — CID 136892041

IUPAC2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC[C@H](C)C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1
InChIInChI=1S/C17H26N4O4S/c1-4-11(2)17(23)20-7-5-12(9-20)15-18-14-10-21(26(3,24)25)8-6-13(14)16(22)19-15/h11-12H,4-10H2,1-3H3,(H,18,19,22)/t11-,12-/m0/s1
InChIKeyBGCRWMUPQJQBLW-RYUDHWBXSA-N
MW382.49 g/mol
LogP0.45
Rot. Bonds4

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

2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136892041) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136892041
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC[C@H](C)C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1
InChIInChI=1S/C17H26N4O4S/c1-4-11(2)17(23)20-7-5-12(9-20)15-18-14-10-21(26(3,24)25)8-6-13(14)16(22)19-15/h11-12H,4-10H2,1-3H3,(H,18,19,22)/t11-,12-/m0/s1
InChIKeyBGCRWMUPQJQBLW-RYUDHWBXSA-N
XLogP0.45
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-[(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-acetyl-2-[(3S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136891595
6-[(2-methoxyphenyl)methyl]-2-[(3R)-1-[(2R)-2-methylbutanoyl]pyrrolidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892042
2-[(3R)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892218
2-[(3S)-1-butanoylpiperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892219
2-[1-(2-methylbutanoyl)piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796206
2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136892056
7-cyclohexyl-2-[(3R)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774990
7-(cyclobutanecarbonyl)-2-[(3S)-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136774988

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136892041) is 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC[C@H](C)C(=O)N1CC[C@H](c2nc3c(c(=O)[nH]2)CCN(S(C)(=O)=O)C3)C1.
What is the InChIKey of 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BGCRWMUPQJQBLW-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-4-11(2)17(23)20-7-5-12(9-20)15-18-14-10-21(26(3,24)25)8-6-13(14)16(22)19-15/h11-12H,4-10H2,1-3H3,(H,18,19,22)/t11-,12-/m0/s1.
What are the key properties of 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2S)-2-methylbutanoyl]pyrrolidin-3-yl]-7-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136892041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).