2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride

C29H43Cl2N5 — CID 69003217

About 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride

2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride (PubChem CID 69003217) has the molecular formula C29H43Cl2N5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride.

Molecular Properties

• Compound Name: 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride
• PubChem CID: 69003217
• Molecular Formula: C29H43Cl2N5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 531.29
• IUPAC Name: 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C=CCN2CCN(CCC(C)C)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C29H41N5.2ClH/c1-6-27-31-28-23(4)20-24(5)30-29(28)34(27)21-26-11-9-25(10-12-26)8-7-14-32-16-18-33(19-17-32)15-13-22(2)3;;/h7-12,20,22H,6,13-19,21H2,1-5H3;2*1H
• InChIKey: RUUSKNJJUFTLKN-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride (CID 69003217) is 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride.

What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C=CCN2CCN(CCC(C)C)CC2)cc1.Cl.Cl.

What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

The InChIKey is RUUSKNJJUFTLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5.2ClH/c1-6-27-31-28-23(4)20-24(5)30-29(28)34(27)21-26-11-9-25(10-12-26)8-7-14-32-16-18-33(19-17-32)15-13-22(2)3;;/h7-12,20,22H,6,13-19,21H2,1-5H3;2*1H.

What are the key properties of 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride?

2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride has a molecular weight of 532.60 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5,7-dimethyl-3-[[4-[3-[4-(3-methylbutyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine;dihydrochloride is sourced from PubChem (CID 69003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).