methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride

C30H28Cl3N5O2 — CID 70133054

IUPACmethyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride
SMILESCOC(=O)c1ccc(CNC(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)nc1.Cl.Cl.Cl
InChIInChI=1S/C30H25N5O2.3ClH/c1-35-19-32-18-28(35)29(34-17-24-13-12-23(16-33-24)30(36)37-2)21-10-11-22(15-31)27(14-21)26-9-5-7-20-6-3-4-8-25(20)26;;;/h3-14,16,18-19,29,34H,17H2,1-2H3;3*1H
InChIKeyXOCDSGZFYKLMQA-UHFFFAOYSA-N
MW596.95 g/mol
LogP6.44
Rot. Bonds7

About methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride

methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride (PubChem CID 70133054) has the molecular formula C30H28Cl3N5O2 and a molecular weight of 596.95 g/mol. Its IUPAC name is methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride.

Molecular Properties

Compound Namemethyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride
PubChem CID70133054
Molecular FormulaC30H28Cl3N5O2
Molecular Weight596.95 g/mol
Exact Mass595.13
IUPAC Namemethyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride
SMILESCOC(=O)c1ccc(CNC(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)nc1.Cl.Cl.Cl
InChIInChI=1S/C30H25N5O2.3ClH/c1-35-19-32-18-28(35)29(34-17-24-13-12-23(16-33-24)30(36)37-2)21-10-11-22(15-31)27(14-21)26-9-5-7-20-6-3-4-8-25(20)26;;;/h3-14,16,18-19,29,34H,17H2,1-2H3;3*1H
InChIKeyXOCDSGZFYKLMQA-UHFFFAOYSA-N
XLogP6.44
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride?
The IUPAC name of methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride (CID 70133054) is methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride.
What is the SMILES notation for methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride?
The canonical SMILES for methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride is COC(=O)c1ccc(CNC(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)nc1.Cl.Cl.Cl.
What is the InChIKey of methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride?
The InChIKey is XOCDSGZFYKLMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2.3ClH/c1-35-19-32-18-28(35)29(34-17-24-13-12-23(16-33-24)30(36)37-2)21-10-11-22(15-31)27(14-21)26-9-5-7-20-6-3-4-8-25(20)26;;;/h3-14,16,18-19,29,34H,17H2,1-2H3;3*1H.
What are the key properties of methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride?
methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride has a molecular weight of 596.95 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[(4-cyano-3-naphthalen-1-ylphenyl)-(3-methylimidazol-4-yl)methyl]amino]methyl]pyridine-3-carboxylate;trihydrochloride is sourced from PubChem (CID 70133054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).