(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid

C14H20N4O4 — CID 138610942

IUPAC(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC[C@@H]2CCCN2C(=O)O)nc2c1CCNC2
InChIInChI=1S/C14H20N4O4/c1-21-12-10-4-5-15-7-11(10)16-13(17-12)22-8-9-3-2-6-18(9)14(19)20/h9,15H,2-8H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyJGGIHGBQUNOSKY-VIFPVBQESA-N
MW308.34 g/mol
LogP0.65
Rot. Bonds4

About (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 138610942) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID138610942
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC[C@@H]2CCCN2C(=O)O)nc2c1CCNC2
InChIInChI=1S/C14H20N4O4/c1-21-12-10-4-5-15-7-11(10)16-13(17-12)22-8-9-3-2-6-18(9)14(19)20/h9,15H,2-8H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyJGGIHGBQUNOSKY-VIFPVBQESA-N
XLogP0.65
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 154627855
4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 174149412
(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 68826905
(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylic acid
CID 175780547
3-methyl-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 166746415
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851700
tert-butyl N-[2-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino]ethyl]carbamate
CID 162382787
2-ethyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 105447306
tert-butyl 6-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazine-1-carboxylate
CID 142595653
(2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 123722121
(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 166064503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 138610942) is (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid is COc1nc(OC[C@@H]2CCCN2C(=O)O)nc2c1CCNC2.
What is the InChIKey of (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JGGIHGBQUNOSKY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N4O4/c1-21-12-10-4-5-15-7-11(10)16-13(17-12)22-8-9-3-2-6-18(9)14(19)20/h9,15H,2-8H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138610942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).