dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C33H41N7O4S — CID 91933129

IUPACdimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3SC)CC2)NC#N)c1
InChIInChI=1S/C33H41N7O4S/c1-21-28(31(41)43-3)30(29(22(2)38-21)32(42)44-4)23-9-8-10-25(19-23)39-33(37-20-34)36-16-15-35-24-13-17-40(18-14-24)26-11-6-7-12-27(26)45-5/h6-12,19,24,28,30,35H,13-18H2,1-5H3,(H2,36,37,39)
InChIKeySQSXBSIMMAADAO-UHFFFAOYSA-N
MW631.80 g/mol
LogP4.30
Rot. Bonds10

About dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91933129) has the molecular formula C33H41N7O4S and a molecular weight of 631.80 g/mol. Its IUPAC name is dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91933129
Molecular FormulaC33H41N7O4S
Molecular Weight631.80 g/mol
Exact Mass631.29
IUPAC Namedimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3SC)CC2)NC#N)c1
InChIInChI=1S/C33H41N7O4S/c1-21-28(31(41)43-3)30(29(22(2)38-21)32(42)44-4)23-9-8-10-25(19-23)39-33(37-20-34)36-16-15-35-24-13-17-40(18-14-24)26-11-6-7-12-27(26)45-5/h6-12,19,24,28,30,35H,13-18H2,1-5H3,(H2,36,37,39)
InChIKeySQSXBSIMMAADAO-UHFFFAOYSA-N
XLogP4.30
TPSA140.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91931859
4-[3-[[N-cyano-N'-[3-(4-phenylpiperidin-1-yl)propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54196719
4-[3-[[N-cyano-N'-[2-[4-(3-methoxyphenyl)piperidin-1-yl]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54524463
methyl 3-cyano-4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91931884
dimethyl 4-[3-[[N-cyano-N'-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11505425
methyl 4-[3-[2-[[1-(2-hydroxyphenyl)piperidin-4-yl]amino]ethylcarbamoylamino]phenyl]-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylate
CID 126655741
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
dimethyl 4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54214199
dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54542129
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 91933129) is dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(N/C(=N/CCNC2CCN(c3ccccc3SC)CC2)NC#N)c1.
What is the InChIKey of dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SQSXBSIMMAADAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4S/c1-21-28(31(41)43-3)30(29(22(2)38-21)32(42)44-4)23-9-8-10-25(19-23)39-33(37-20-34)36-16-15-35-24-13-17-40(18-14-24)26-11-6-7-12-27(26)45-5/h6-12,19,24,28,30,35H,13-18H2,1-5H3,(H2,36,37,39).
What are the key properties of dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 631.80 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[N-cyano-N'-[2-[[1-(2-methylsulfanylphenyl)piperidin-4-yl]amino]ethyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91933129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).