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

C33H41N7O5 — CID 11505425

IUPACdimethyl 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
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N/C(=N/CCCN2CCN(c3cccc(OC)c3)CC2)NC#N)c1
InChIInChI=1S/C33H41N7O5/c1-22-28(31(41)44-4)30(29(23(2)37-22)32(42)45-5)24-9-6-10-25(19-24)38-33(36-21-34)35-13-8-14-39-15-17-40(18-16-39)26-11-7-12-27(20-26)43-3/h6-7,9-12,19-20,30,37H,8,13-18H2,1-5H3,(H2,35,36,38)
InChIKeyHDRYBCLMRKGHSG-UHFFFAOYSA-N
MW615.74 g/mol
LogP3.33
Rot. Bonds10

About 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

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 (PubChem CID 11505425) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID11505425
Molecular FormulaC33H41N7O5
Molecular Weight615.74 g/mol
Exact Mass615.32
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N/C(=N/CCCN2CCN(c3cccc(OC)c3)CC2)NC#N)c1
InChIInChI=1S/C33H41N7O5/c1-22-28(31(41)44-4)30(29(23(2)37-22)32(42)45-5)24-9-6-10-25(19-24)38-33(36-21-34)35-13-8-14-39-15-17-40(18-16-39)26-11-7-12-27(20-26)43-3/h6-7,9-12,19-20,30,37H,8,13-18H2,1-5H3,(H2,35,36,38)
InChIKeyHDRYBCLMRKGHSG-UHFFFAOYSA-N
XLogP3.33
TPSA140.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 53.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N/C(=N/CCCN2CCN(c3cccc(OC)c3)CC2)NC#N)c1.
What is the InChIKey of 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?
The InChIKey is HDRYBCLMRKGHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-22-28(31(41)44-4)30(29(23(2)37-22)32(42)45-5)24-9-6-10-25(19-24)38-33(36-21-34)35-13-8-14-39-15-17-40(18-16-39)26-11-7-12-27(20-26)43-3/h6-7,9-12,19-20,30,37H,8,13-18H2,1-5H3,(H2,35,36,38).
What are the key properties of 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?
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 has a molecular weight of 615.74 g/mol, XLogP of 3.33, 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'-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]carbamimidoyl]amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11505425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).