2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol

C26H29ClN6O3 — CID 10815524

IUPAC2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol
SMILESCOc1cc2cc(C)[n+](-c3nnc(N4CCN(CCO)CC4)[n-]3)c(-c3ccccc3Cl)c2cc1OC
InChIInChI=1S/C26H29ClN6O3/c1-17-14-18-15-22(35-2)23(36-3)16-20(18)24(19-6-4-5-7-21(19)27)33(17)26-28-25(29-30-26)32-10-8-31(9-11-32)12-13-34/h4-7,14-16,34H,8-13H2,1-3H3
InChIKeyLYSMLZOWDATEKU-UHFFFAOYSA-N
MW509.01 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol

2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol (PubChem CID 10815524) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol
PubChem CID10815524
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol
SMILESCOc1cc2cc(C)[n+](-c3nnc(N4CCN(CCO)CC4)[n-]3)c(-c3ccccc3Cl)c2cc1OC
InChIInChI=1S/C26H29ClN6O3/c1-17-14-18-15-22(35-2)23(36-3)16-20(18)24(19-6-4-5-7-21(19)27)33(17)26-28-25(29-30-26)32-10-8-31(9-11-32)12-13-34/h4-7,14-16,34H,8-13H2,1-3H3
InChIKeyLYSMLZOWDATEKU-UHFFFAOYSA-N
XLogP2.62
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-6,7-dimethoxy-3-methyl-2-(1H-1,2,4-triazol-5-yl)isoquinolin-2-ium
CID 11794196
5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-N,N-bis(prop-2-enyl)-1H-1,2,4-triazol-3-amine
CID 10814433
2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 85472663
2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
CID 139812418
2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
CID 11158263
2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 18798287
2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 71671571
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1259702
5-(2-chlorophenyl)-7-methyl-6-(2H-tetrazol-5-yl)-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 134913752
2-[4-[2-(4-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol
CID 22997421
2-[4-(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
CID 110431089
azane;5,6-dimethoxy-2-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole
CID 69300623

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol (CID 10815524) is 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol is COc1cc2cc(C)[n+](-c3nnc(N4CCN(CCO)CC4)[n-]3)c(-c3ccccc3Cl)c2cc1OC.
What is the InChIKey of 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol?
The InChIKey is LYSMLZOWDATEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-17-14-18-15-22(35-2)23(36-3)16-20(18)24(19-6-4-5-7-21(19)27)33(17)26-28-25(29-30-26)32-10-8-31(9-11-32)12-13-34/h4-7,14-16,34H,8-13H2,1-3H3.
What are the key properties of 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol?
2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol has a molecular weight of 509.01 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 10815524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).