(7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

C15H22N4O4S — CID 137366385

IUPAC(7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESC[C@@H]1Cc2ncnc([C@H]3CCCN(S(C)(=O)=O)C3)c2CN1C(=O)O
InChIInChI=1S/C15H22N4O4S/c1-10-6-13-12(8-19(10)15(20)21)14(17-9-16-13)11-4-3-5-18(7-11)24(2,22)23/h9-11H,3-8H2,1-2H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyQWKBZCIZVVZVDO-MNOVXSKESA-N
MW354.43 g/mol
LogP1.04
Rot. Bonds2

About (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

(7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 137366385) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
PubChem CID137366385
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name(7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESC[C@@H]1Cc2ncnc([C@H]3CCCN(S(C)(=O)=O)C3)c2CN1C(=O)O
InChIInChI=1S/C15H22N4O4S/c1-10-6-13-12(8-19(10)15(20)21)14(17-9-16-13)11-4-3-5-18(7-11)24(2,22)23/h9-11H,3-8H2,1-2H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyQWKBZCIZVVZVDO-MNOVXSKESA-N
XLogP1.04
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 137366362
(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-[(3R)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl (3S)-3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl (3R)-3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
CID 158766176
(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-4-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;1-[4-[(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 160972729
2-methyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 95817357
2-chloro-6-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazine
CID 124938808
4-(1-methylsulfonylpiperidin-3-yl)-5-pyridin-4-ylpyrimidine
CID 126468341
(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylazetidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 137366447
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
4-[6-(1-methylsulfonylpiperidin-3-yl)pyrazin-2-yl]benzoic acid
CID 110112232
5-[6-[(3S)-1-methylsulfonylpiperidin-3-yl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125005344
2-bromo-5-(1-methylsulfonylpiperidin-3-yl)pyrazine
CID 110082276
(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 137366316

Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 137366385) is (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is C[C@@H]1Cc2ncnc([C@H]3CCCN(S(C)(=O)=O)C3)c2CN1C(=O)O.
What is the InChIKey of (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QWKBZCIZVVZVDO-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-10-6-13-12(8-19(10)15(20)21)14(17-9-16-13)11-4-3-5-18(7-11)24(2,22)23/h9-11H,3-8H2,1-2H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
(7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-4-[(3S)-1-methylsulfonylpiperidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 137366385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).