2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride

C34H35Cl3N6 — CID 70163649

IUPAC2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride
SMILESCl.Clc1cccc(N2CCN(Cc3nc4cc5ccccc5cc4nc3CN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C34H34Cl2N6.ClH/c35-27-7-3-9-29(21-27)41-15-11-39(12-16-41)23-33-34(38-32-20-26-6-2-1-5-25(26)19-31(32)37-33)24-40-13-17-42(18-14-40)30-10-4-8-28(36)22-30;/h1-10,19-22H,11-18,23-24H2;1H
InChIKeyYWOUQOIHZLZICM-UHFFFAOYSA-N
MW634.06 g/mol
LogP7.16
Rot. Bonds6

About 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride

2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride (PubChem CID 70163649) has the molecular formula C34H35Cl3N6 and a molecular weight of 634.06 g/mol. Its IUPAC name is 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride.

Molecular Properties

Compound Name2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride
PubChem CID70163649
Molecular FormulaC34H35Cl3N6
Molecular Weight634.06 g/mol
Exact Mass632.20
IUPAC Name2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride
SMILESCl.Clc1cccc(N2CCN(Cc3nc4cc5ccccc5cc4nc3CN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIInChI=1S/C34H34Cl2N6.ClH/c35-27-7-3-9-29(21-27)41-15-11-39(12-16-41)23-33-34(38-32-20-26-6-2-1-5-25(26)19-31(32)37-33)24-40-13-17-42(18-14-40)30-10-4-8-28(36)22-30;/h1-10,19-22H,11-18,23-24H2;1H
InChIKeyYWOUQOIHZLZICM-UHFFFAOYSA-N
XLogP7.16
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.06
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]thiadiazole
CID 36839861
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CID 171909306
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]naphthalen-2-ol
CID 2845612
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
1-(3-chlorophenyl)-4-[(2-chloro-4-pyridinyl)methyl]piperazine
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4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47020393
[5-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]methanamine
CID 62424244
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzimidazole
CID 5209936

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride?
The IUPAC name of 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride (CID 70163649) is 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride.
What is the SMILES notation for 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride?
The canonical SMILES for 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride is Cl.Clc1cccc(N2CCN(Cc3nc4cc5ccccc5cc4nc3CN3CCN(c4cccc(Cl)c4)CC3)CC2)c1.
What is the InChIKey of 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride?
The InChIKey is YWOUQOIHZLZICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N6.ClH/c35-27-7-3-9-29(21-27)41-15-11-39(12-16-41)23-33-34(38-32-20-26-6-2-1-5-25(26)19-31(32)37-33)24-40-13-17-42(18-14-40)30-10-4-8-28(36)22-30;/h1-10,19-22H,11-18,23-24H2;1H.
What are the key properties of 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride?
2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride has a molecular weight of 634.06 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride is sourced from PubChem (CID 70163649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).