2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid

C38H41N7O6 — CID 175579830

IUPAC2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid
SMILESCC1COC(COc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CN1C(=O)O
InChIInChI=1S/C38H41N7O6/c1-26-23-49-30(21-45(26)37(46)47)25-50-36-40-33-22-42(34-13-7-11-28-10-5-6-12-31(28)34)17-15-32(33)35(41-36)43-18-19-44(29(20-43)14-16-39)38(48)51-24-27-8-3-2-4-9-27/h2-13,26,29-30H,14-15,17-25H2,1H3,(H,46,47)
InChIKeyWGUQEDTUXNXUKX-UHFFFAOYSA-N
MW691.79 g/mol
LogP5.08
Rot. Bonds8

About 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid

2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid (PubChem CID 175579830) has the molecular formula C38H41N7O6 and a molecular weight of 691.79 g/mol. Its IUPAC name is 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid
PubChem CID175579830
Molecular FormulaC38H41N7O6
Molecular Weight691.79 g/mol
Exact Mass691.31
IUPAC Name2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid
SMILESCC1COC(COc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CN1C(=O)O
InChIInChI=1S/C38H41N7O6/c1-26-23-49-30(21-45(26)37(46)47)25-50-36-40-33-22-42(34-13-7-11-28-10-5-6-12-31(28)34)17-15-32(33)35(41-36)43-18-19-44(29(20-43)14-16-39)38(48)51-24-27-8-3-2-4-9-27/h2-13,26,29-30H,14-15,17-25H2,1H3,(H,46,47)
InChIKeyWGUQEDTUXNXUKX-UHFFFAOYSA-N
XLogP5.08
TPSA144.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl 2-(cyanomethyl)-4-[2-[[(2R,5R)-4,5-dimethylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175086284
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175844781
tert-butyl 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5,5-dimethylmorpholine-4-carboxylate
CID 175081985
benzyl (2S)-2-(cyanomethyl)-4-[7-naphthalen-1-yl-2-[[(6R)-7-oxa-4-azaspiro[2.5]octan-6-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;hydrochloride
CID 140851273
2-[(2S)-4-[2-[[(2R,5R)-4,5-dimethylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325822
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155124575
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071
benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156693163
benzyl 4-[2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 140851838
benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175081882
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138637988
benzyl (2S,5R)-2-(cyanomethyl)-5-methyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 140851383

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid?
The IUPAC name of 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid (CID 175579830) is 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid is CC1COC(COc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)CN1C(=O)O.
What is the InChIKey of 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid?
The InChIKey is WGUQEDTUXNXUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O6/c1-26-23-49-30(21-45(26)37(46)47)25-50-36-40-33-22-42(34-13-7-11-28-10-5-6-12-31(28)34)17-15-32(33)35(41-36)43-18-19-44(29(20-43)14-16-39)38(48)51-24-27-8-3-2-4-9-27/h2-13,26,29-30H,14-15,17-25H2,1H3,(H,46,47).
What are the key properties of 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid?
2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid has a molecular weight of 691.79 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5-methylmorpholine-4-carboxylic acid is sourced from PubChem (CID 175579830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).