methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride

C29H38Cl2N4O3 — CID 174497480

About methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride

methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride (PubChem CID 174497480) has the molecular formula C29H38Cl2N4O3 and a molecular weight of 561.55 g/mol. Its IUPAC name is methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
• PubChem CID: 174497480
• Molecular Formula: C29H38Cl2N4O3
• Molecular Weight: 561.55 g/mol
• Exact Mass: 560.23
• IUPAC Name: methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
• SMILES: COC(=O)c1ccc(CNC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CN)cc2)cc1.Cl.Cl
• InChI: InChI=1S/C29H36N4O3.2ClH/c1-18(2)13-26-25(16-31)28(22-9-5-20(15-30)6-10-22)24(19(3)33-26)14-27(34)32-17-21-7-11-23(12-8-21)29(35)36-4;;/h5-12,18H,13-17,30-31H2,1-4H3,(H,32,34);2*1H
• InChIKey: ZLHQQQJPLMTIFQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride?

The IUPAC name of methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride (CID 174497480) is methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride.

What is the SMILES notation for methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride?

The canonical SMILES for methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride is COC(=O)c1ccc(CNC(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CN)cc2)cc1.Cl.Cl.

What is the InChIKey of methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride?

The InChIKey is ZLHQQQJPLMTIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3.2ClH/c1-18(2)13-26-25(16-31)28(22-9-5-20(15-30)6-10-22)24(19(3)33-26)14-27(34)32-17-21-7-11-23(12-8-21)29(35)36-4;;/h5-12,18H,13-17,30-31H2,1-4H3,(H,32,34);2*1H.

What are the key properties of methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride?

methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride has a molecular weight of 561.55 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride is sourced from PubChem (CID 174497480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).