7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate

C43H52F3N9O13S — CID 164979326

IUPAC7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.COC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N6O6.C15H18F3N3O7S/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;1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18/h5-9,20H,10-11,13-18H2,1-4H3;5-7H2,1-4H3/t20-;/m0./s1
InChIKeyFGAFDVPOUWONDD-BDQAORGHSA-N
MW992.00 g/mol
LogP5.08
Rot. Bonds8

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

7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (PubChem CID 164979326) has the molecular formula C43H52F3N9O13S and a molecular weight of 992.00 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
PubChem CID164979326
Molecular FormulaC43H52F3N9O13S
Molecular Weight992.00 g/mol
Exact Mass991.34
IUPAC Name7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.COC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C28H34N6O6.C15H18F3N3O7S/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;1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18/h5-9,20H,10-11,13-18H2,1-4H3;5-7H2,1-4H3/t20-;/m0./s1
InChIKeyFGAFDVPOUWONDD-BDQAORGHSA-N
XLogP5.08
TPSA263.18 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.00
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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

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Related Compounds

benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane
CID 157802356
benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane
CID 160921159
tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 161058302
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579612
tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579613
tert-butyl 4-[(3S)-3-(cyanomethyl)-4-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]-2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 155153138
7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
CID 164851685
7-O-tert-butyl 2-O-methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate
CID 165030203
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

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (CID 164979326) is 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-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-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is COC(=O)c1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.COC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The InChIKey is FGAFDVPOUWONDD-BDQAORGHSA-N. The full InChI is InChI=1S/C28H34N6O6.C15H18F3N3O7S/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;1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18/h5-9,20H,10-11,13-18H2,1-4H3;5-7H2,1-4H3/t20-;/m0./s1.
What are the key properties of 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate has a molecular weight of 992.00 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl 4-[(3S)-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-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is sourced from PubChem (CID 164979326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).