benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate

C57H75N9O11S2 — CID 159917387

IUPACbenzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O.CSC1NC(=O)C2=C(CN(C(=O)OC(C)(C)C)CC2)N1.Cc1cc(N2CCc3c(nc(S(C)=O)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1
InChIInChI=1S/C31H33N5O3S.C13H21N3O3S.C13H21NO5/c1-22-18-24-10-6-7-11-25(24)28(19-22)36-13-12-26-27(20-36)32-30(40(2)38)33-29(26)34-14-16-35(17-15-34)31(37)39-21-23-8-4-3-5-9-23;1-13(2,3)19-12(18)16-6-5-8-9(7-16)14-11(20-4)15-10(8)17;1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h3-11,18-19H,12-17,20-21H2,1-2H3;11,14H,5-7H2,1-4H3,(H,15,17);9H,5-8H2,1-4H3
InChIKeyNXYMHYOUDZLOCC-UHFFFAOYSA-N
MW1126.41 g/mol
LogP7.32
Rot. Bonds8

About benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate

benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 159917387) has the molecular formula C57H75N9O11S2 and a molecular weight of 1126.41 g/mol. Its IUPAC name is benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID159917387
Molecular FormulaC57H75N9O11S2
Molecular Weight1126.41 g/mol
Exact Mass1125.50
IUPAC Namebenzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O.CSC1NC(=O)C2=C(CN(C(=O)OC(C)(C)C)CC2)N1.Cc1cc(N2CCc3c(nc(S(C)=O)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1
InChIInChI=1S/C31H33N5O3S.C13H21N3O3S.C13H21NO5/c1-22-18-24-10-6-7-11-25(24)28(19-22)36-13-12-26-27(20-36)32-30(40(2)38)33-29(26)34-14-16-35(17-15-34)31(37)39-21-23-8-4-3-5-9-23;1-13(2,3)19-12(18)16-6-5-8-9(7-16)14-11(20-4)15-10(8)17;1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h3-11,18-19H,12-17,20-21H2,1-2H3;11,14H,5-7H2,1-4H3,(H,15,17);9H,5-8H2,1-4H3
InChIKeyNXYMHYOUDZLOCC-UHFFFAOYSA-N
XLogP7.32
TPSA222.45 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.41
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158926122
benzyl 4-[2-[3-[(3S,4R)-3,4-difluoropyrrolidin-1-yl]propoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134335881
benzyl 4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[4-[2-[(1-cyclopropylpiperidin-4-yl)amino]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;dichloromethane;N,N-diethylethanamine;prop-2-enoyl chloride
CID 158359905
benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326014
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
4-methyl-2-methylsulfinyl-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 153122104
benzyl 4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519880
tert-butyl 2-chloro-4-[(3S)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851819
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155124575
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
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
tert-butyl 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5,5-dimethylmorpholine-4-carboxylate
CID 175081985

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate (CID 159917387) is benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O.CSC1NC(=O)C2=C(CN(C(=O)OC(C)(C)C)CC2)N1.Cc1cc(N2CCc3c(nc(S(C)=O)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.
What is the InChIKey of benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is NXYMHYOUDZLOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S.C13H21N3O3S.C13H21NO5/c1-22-18-24-10-6-7-11-25(24)28(19-22)36-13-12-26-27(20-36)32-30(40(2)38)33-29(26)34-14-16-35(17-15-34)31(37)39-21-23-8-4-3-5-9-23;1-13(2,3)19-12(18)16-6-5-8-9(7-16)14-11(20-4)15-10(8)17;1-5-18-11(16)9-6-7-14(8-10(9)15)12(17)19-13(2,3)4/h3-11,18-19H,12-17,20-21H2,1-2H3;11,14H,5-7H2,1-4H3,(H,15,17);9H,5-8H2,1-4H3.
What are the key properties of benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate?
benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 1126.41 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[7-(3-methylnaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 4-O-ethyl 3-oxopiperidine-1,4-dicarboxylate;tert-butyl 2-methylsulfanyl-4-oxo-1,2,3,5,6,8-hexahydropyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 159917387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).