4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride

C26H33Cl3N6O2 — CID 67575812

IUPAC4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
SMILESCCc1nn(Cc2cnc[nH]2)c2cc(OC)c(OC)c(N3CCN(c4cccc(Cl)c4C)CC3)c12.Cl.Cl
InChIInChI=1S/C26H31ClN6O2.2ClH/c1-5-20-24-22(33(30-20)15-18-14-28-16-29-18)13-23(34-3)26(35-4)25(24)32-11-9-31(10-12-32)21-8-6-7-19(27)17(21)2;;/h6-8,13-14,16H,5,9-12,15H2,1-4H3,(H,28,29);2*1H
InChIKeyUSRYZYAWMQEFLY-UHFFFAOYSA-N
MW567.95 g/mol
LogP5.52
Rot. Bonds7

About 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride (PubChem CID 67575812) has the molecular formula C26H33Cl3N6O2 and a molecular weight of 567.95 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride.

Molecular Properties

Compound Name4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
PubChem CID67575812
Molecular FormulaC26H33Cl3N6O2
Molecular Weight567.95 g/mol
Exact Mass566.17
IUPAC Name4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
SMILESCCc1nn(Cc2cnc[nH]2)c2cc(OC)c(OC)c(N3CCN(c4cccc(Cl)c4C)CC3)c12.Cl.Cl
InChIInChI=1S/C26H31ClN6O2.2ClH/c1-5-20-24-22(33(30-20)15-18-14-28-16-29-18)13-23(34-3)26(35-4)25(24)32-11-9-31(10-12-32)21-8-6-7-19(27)17(21)2;;/h6-8,13-14,16H,5,9-12,15H2,1-4H3,(H,28,29);2*1H
InChIKeyUSRYZYAWMQEFLY-UHFFFAOYSA-N
XLogP5.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.95
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 67709843
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole
CID 67709816
2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride
CID 142661269
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 67709830
2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone
CID 139654499
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-(pyridin-3-ylmethyl)indazole
CID 18184097
3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
CID 139812432
N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine
CID 139812414
1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride
CID 139812419
1-(3-chloro-2-methylphenyl)-4-(5-ethyl-2-methoxyphenyl)sulfonylpiperazine
CID 91669996
2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
CID 139812418
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride?
The IUPAC name of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride (CID 67575812) is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride.
What is the SMILES notation for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride?
The canonical SMILES for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride is CCc1nn(Cc2cnc[nH]2)c2cc(OC)c(OC)c(N3CCN(c4cccc(Cl)c4C)CC3)c12.Cl.Cl.
What is the InChIKey of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride?
The InChIKey is USRYZYAWMQEFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2.2ClH/c1-5-20-24-22(33(30-20)15-18-14-28-16-29-18)13-23(34-3)26(35-4)25(24)32-11-9-31(10-12-32)21-8-6-7-19(27)17(21)2;;/h6-8,13-14,16H,5,9-12,15H2,1-4H3,(H,28,29);2*1H.
What are the key properties of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride?
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride has a molecular weight of 567.95 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride is sourced from PubChem (CID 67575812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).