7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate

C28H34N6O6 — CID 175169025

IUPAC7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N6O6/c1-28(2,3)40-26(36)33-13-11-21-22(17-33)30-23(25(35)38-4)31-24(21)32-14-15-34(20(16-32)10-12-29)27(37)39-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3
InChIKeyNQXJBZGTGKEYMD-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.30
Rot. Bonds5

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

7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (PubChem CID 175169025) has the molecular formula C28H34N6O6 and a molecular weight of 550.62 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
PubChem CID175169025
Molecular FormulaC28H34N6O6
Molecular Weight550.62 g/mol
Exact Mass550.25
IUPAC Name7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N6O6/c1-28(2,3)40-26(36)33-13-11-21-22(17-33)30-23(25(35)38-4)31-24(21)32-14-15-34(20(16-32)10-12-29)27(37)39-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3
InChIKeyNQXJBZGTGKEYMD-UHFFFAOYSA-N
XLogP3.30
TPSA138.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

Benzyl 4-(3-cyano-4,6-dimethyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 172436277
tert-butyl 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-carboxylate
CID 132144911
Tert-butyl (S)-4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-YL)-2-chloro-5,8-dihydropyrido[3,4-D]pyrimidine-7(6H)-carboxylate
CID 132145316
(S)-tert-Butyl 4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-yl)-2-(methylthio)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 134325681
4-[2-(cyanomethyl)-5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 8086570
Benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-YL]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxylate
CID 46050267
benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050608
tert-butyl 2-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethoxy]-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 132144714
benzyl 4-[2-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 132145507
benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 132145622
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 132145679
benzyl 2-(cyanomethyl)-4-[2-methoxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 132163399

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (CID 175169025) is 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is COC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The InChIKey is NQXJBZGTGKEYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6/c1-28(2,3)40-26(36)33-13-11-21-22(17-33)30-23(25(35)38-4)31-24(21)32-14-15-34(20(16-32)10-12-29)27(37)39-18-19-8-6-5-7-9-19/h5-9,20H,10-11,13-18H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate has a molecular weight of 550.62 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is sourced from PubChem (CID 175169025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).