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

C51H60N12O10 — CID 165030203

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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate
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(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCNC2
InChIInChI=1S/C28H34N6O6.C23H26N6O4/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;1-32-22(30)20-26-19-13-25-10-8-18(19)21(27-20)28-11-12-29(17(14-28)7-9-24)23(31)33-15-16-5-3-2-4-6-16/h5-9,20H,10-11,13-18H2,1-4H3;2-6,17,25H,7-8,10-15H2,1H3/t20-;17-/m00/s1
InChIKeyMNKSSNOLUANESA-IGEPXSOLSA-N
MW1001.11 g/mol
LogP4.95
Rot. Bonds10

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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate

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 (PubChem CID 165030203) has the molecular formula C51H60N12O10 and a molecular weight of 1001.11 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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate.

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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate
PubChem CID165030203
Molecular FormulaC51H60N12O10
Molecular Weight1001.11 g/mol
Exact Mass1000.46
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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate
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(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCNC2
InChIInChI=1S/C28H34N6O6.C23H26N6O4/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;1-32-22(30)20-26-19-13-25-10-8-18(19)21(27-20)28-11-12-29(17(14-28)7-9-24)23(31)33-15-16-5-3-2-4-6-16/h5-9,20H,10-11,13-18H2,1-4H3;2-6,17,25H,7-8,10-15H2,1H3/t20-;17-/m00/s1
InChIKeyMNKSSNOLUANESA-IGEPXSOLSA-N
XLogP4.95
TPSA258.87 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate with MolForge

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Related Compounds

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
(1,1-dimethylethyl) 3-[[5-fluoro-6-[4-(1,2,3,4-tetrahydro-1,8-naphthyridin-7-yl)-1-piperidinyl]-4-pyrimidinyl]amino]-N-[(phenylmethoxy)carbonyl]alaninate
CID 57832846
Tert-butyl 3-[[5-fluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 68453179
benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 138611031
benzyl 4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 138611223
benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 157088174
tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 159136948
benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-ethylcarbamate;benzyl N-ethyl-N-piperidin-4-ylcarbamate;tert-butyl 4-(ethylamino)piperidine-1-carboxylate;tert-butyl 4-[ethyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(2,6-dimethylpyrimidin-4-yl)-N-ethylpiperidin-4-amine;2,2,2-trifluoroacetaldehyde
CID 159669674
benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 161771488
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
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 175710699

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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate?
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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate (CID 165030203) 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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate.
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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate?
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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate 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(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCNC2.
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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate?
The InChIKey is MNKSSNOLUANESA-IGEPXSOLSA-N. The full InChI is InChI=1S/C28H34N6O6.C23H26N6O4/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;1-32-22(30)20-26-19-13-25-10-8-18(19)21(27-20)28-11-12-29(17(14-28)7-9-24)23(31)33-15-16-5-3-2-4-6-16/h5-9,20H,10-11,13-18H2,1-4H3;2-6,17,25H,7-8,10-15H2,1H3/t20-;17-/m00/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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate?
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 has a molecular weight of 1001.11 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 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;methyl 4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 165030203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).