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

C30H44Cl3N5O2 — CID 139812419

IUPAC1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride
SMILESCOc1cc2c(CN3CCCC(C)(C)C3)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC.Cl.Cl
InChIInChI=1S/C30H42ClN5O2.2ClH/c1-22-24(31)8-6-9-26(22)35-15-12-33(13-16-35)14-17-36-27-19-29(38-5)28(37-4)18-23(27)25(32-36)20-34-11-7-10-30(2,3)21-34;;/h6,8-9,18-19H,7,10-17,20-21H2,1-5H3;2*1H
InChIKeyOQSQDWGJPRUUIG-UHFFFAOYSA-N
MW613.07 g/mol
LogP6.30
Rot. Bonds8

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

1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride (PubChem CID 139812419) has the molecular formula C30H44Cl3N5O2 and a molecular weight of 613.07 g/mol. Its IUPAC name is 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride
PubChem CID139812419
Molecular FormulaC30H44Cl3N5O2
Molecular Weight613.07 g/mol
Exact Mass611.26
IUPAC Name1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride
SMILESCOc1cc2c(CN3CCCC(C)(C)C3)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC.Cl.Cl
InChIInChI=1S/C30H42ClN5O2.2ClH/c1-22-24(31)8-6-9-26(22)35-15-12-33(13-16-35)14-17-36-27-19-29(38-5)28(37-4)18-23(27)25(32-36)20-34-11-7-10-30(2,3)21-34;;/h6,8-9,18-19H,7,10-17,20-21H2,1-5H3;2*1H
InChIKeyOQSQDWGJPRUUIG-UHFFFAOYSA-N
XLogP6.30
TPSA46.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
CID 139812418
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-(pyridin-3-ylmethyl)indazole
CID 18184097
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
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
CID 67575812
(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 146485259
1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
CID 22957128
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride
CID 90664701
3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122034044

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride?
The IUPAC name of 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride (CID 139812419) is 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride.
What is the SMILES notation for 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride?
The canonical SMILES for 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride is COc1cc2c(CN3CCCC(C)(C)C3)nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c2cc1OC.Cl.Cl.
What is the InChIKey of 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride?
The InChIKey is OQSQDWGJPRUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O2.2ClH/c1-22-24(31)8-6-9-26(22)35-15-12-33(13-16-35)14-17-36-27-19-29(38-5)28(37-4)18-23(27)25(32-36)20-34-11-7-10-30(2,3)21-34;;/h6,8-9,18-19H,7,10-17,20-21H2,1-5H3;2*1H.
What are the key properties of 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride?
1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride has a molecular weight of 613.07 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride is sourced from PubChem (CID 139812419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).