4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

C22H24N6O4 — CID 134326601

IUPAC4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESN#CCC1CN(c2ncnc3c2CCN(C(=O)O)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N6O4/c23-8-6-17-12-26(10-11-28(17)22(31)32-14-16-4-2-1-3-5-16)20-18-7-9-27(21(29)30)13-19(18)24-15-25-20/h1-5,15,17H,6-7,9-14H2,(H,29,30)
InChIKeyRQVAOWINARKYLN-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.25
Rot. Bonds4

About 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 134326601) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID134326601
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESN#CCC1CN(c2ncnc3c2CCN(C(=O)O)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24N6O4/c23-8-6-17-12-26(10-11-28(17)22(31)32-14-16-4-2-1-3-5-16)20-18-7-9-27(21(29)30)13-19(18)24-15-25-20/h1-5,15,17H,6-7,9-14H2,(H,29,30)
InChIKeyRQVAOWINARKYLN-UHFFFAOYSA-N
XLogP2.25
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134325896
tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851593
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
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1R)-1-pyridin-4-ylethoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 175291248
methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
CID 175177414
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519897
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 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)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164519902
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 134326601) is 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is N#CCC1CN(c2ncnc3c2CCN(C(=O)O)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is RQVAOWINARKYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c23-8-6-17-12-26(10-11-28(17)22(31)32-14-16-4-2-1-3-5-16)20-18-7-9-27(21(29)30)13-19(18)24-15-25-20/h1-5,15,17H,6-7,9-14H2,(H,29,30).
What are the key properties of 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 134326601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).