methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate

C34H34N6O4 — CID 175177414

IUPACmethyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2
InChIInChI=1S/C34H34N6O4/c1-23-8-6-11-25-12-7-13-29(30(23)25)38-17-15-27-28(21-38)36-31(33(41)43-2)37-32(27)39-18-19-40(26(20-39)14-16-35)34(42)44-22-24-9-4-3-5-10-24/h3-13,26H,14-15,17-22H2,1-2H3
InChIKeyKHLDVNYXBMKVDT-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.03
Rot. Bonds6

About methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate

methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate (PubChem CID 175177414) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
PubChem CID175177414
Molecular FormulaC34H34N6O4
Molecular Weight590.68 g/mol
Exact Mass590.26
IUPAC Namemethyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2
InChIInChI=1S/C34H34N6O4/c1-23-8-6-11-25-12-7-13-29(30(23)25)38-17-15-27-28(21-38)36-31(33(41)43-2)37-32(27)39-18-19-40(26(20-39)14-16-35)34(42)44-22-24-9-4-3-5-10-24/h3-13,26H,14-15,17-22H2,1-2H3
InChIKeyKHLDVNYXBMKVDT-UHFFFAOYSA-N
XLogP5.03
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate with MolForge

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Related Compounds

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 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-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638389
methyl 4-[3-(cyanomethyl)piperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate
CID 155344960
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340569
tert-butyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139455553
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519839
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 (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
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
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-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519964

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
The IUPAC name of 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) is methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate is COC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3cccc(C)c13)C2.
What is the InChIKey of methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
The InChIKey is KHLDVNYXBMKVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4/c1-23-8-6-11-25-12-7-13-29(30(23)25)38-17-15-27-28(21-38)36-31(33(41)43-2)37-32(27)39-18-19-40(26(20-39)14-16-35)34(42)44-22-24-9-4-3-5-10-24/h3-13,26H,14-15,17-22H2,1-2H3.
What are the key properties of methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate?
methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 175177414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).