4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole

C26H29ClN6O2 — CID 67709816

IUPAC4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole
SMILESCCCc1nn(Cc2cnc[nH]2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3
InChIInChI=1S/C26H29ClN6O2/c1-3-5-20-24-22(33(30-20)14-18-13-28-15-29-18)12-23-26(35-16-34-23)25(24)32-10-8-31(9-11-32)21-7-4-6-19(27)17(21)2/h4,6-7,12-13,15H,3,5,8-11,14,16H2,1-2H3,(H,28,29)
InChIKeyXSQBWXRFALDZQK-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.78
Rot. Bonds6

About 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole

4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole (PubChem CID 67709816) has the molecular formula C26H29ClN6O2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole.

Molecular Properties

Compound Name4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole
PubChem CID67709816
Molecular FormulaC26H29ClN6O2
Molecular Weight493.01 g/mol
Exact Mass492.20
IUPAC Name4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole
SMILESCCCc1nn(Cc2cnc[nH]2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3
InChIInChI=1S/C26H29ClN6O2/c1-3-5-20-24-22(33(30-20)14-18-13-28-15-29-18)12-23-26(35-16-34-23)25(24)32-10-8-31(9-11-32)21-7-4-6-19(27)17(21)2/h4,6-7,12-13,15H,3,5,8-11,14,16H2,1-2H3,(H,28,29)
InChIKeyXSQBWXRFALDZQK-UHFFFAOYSA-N
XLogP4.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.78
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]-3-ethyl-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 67709830
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
CID 67575812
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(pyridin-2-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 18184082
2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxy-3H-indazole;dihydrochloride
CID 142661269
4-(3-chloro-2-methylphenyl)-3-(1-piperazin-1-ylpropyl)-1-(pyridin-3-ylmethyl)-[1,3]dioxolo[4,5-f]indazole
CID 67709817
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-(1,3-benzodioxol-5-yl)-N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
CID 67494853
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole?
The IUPAC name of 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) is 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole.
What is the SMILES notation for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole?
The canonical SMILES for 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole is CCCc1nn(Cc2cnc[nH]2)c2cc3c(c(N4CCN(c5cccc(Cl)c5C)CC4)c12)OCO3.
What is the InChIKey of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole?
The InChIKey is XSQBWXRFALDZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2/c1-3-5-20-24-22(33(30-20)14-18-13-28-15-29-18)12-23-26(35-16-34-23)25(24)32-10-8-31(9-11-32)21-7-4-6-19(27)17(21)2/h4,6-7,12-13,15H,3,5,8-11,14,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole?
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole has a molecular weight of 493.01 g/mol, XLogP of 4.78, 6 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]-1-(1H-imidazol-5-ylmethyl)-3-propyl-[1,3]dioxolo[4,5-f]indazole is sourced from PubChem (CID 67709816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).