2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline

C24H28ClN3O2 — CID 8719857

IUPAC2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline
SMILESCOc1cc(C)c(CN2CCN(Cc3cc4ccccc4nc3Cl)CC2)cc1OC
InChIInChI=1S/C24H28ClN3O2/c1-17-12-22(29-2)23(30-3)14-19(17)15-27-8-10-28(11-9-27)16-20-13-18-6-4-5-7-21(18)26-24(20)25/h4-7,12-14H,8-11,15-16H2,1-3H3
InChIKeyLUCCHSJIVJZKFR-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.53
Rot. Bonds6

About 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline

2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline (PubChem CID 8719857) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline
PubChem CID8719857
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline
SMILESCOc1cc(C)c(CN2CCN(Cc3cc4ccccc4nc3Cl)CC2)cc1OC
InChIInChI=1S/C24H28ClN3O2/c1-17-12-22(29-2)23(30-3)14-19(17)15-27-8-10-28(11-9-27)16-20-13-18-6-4-5-7-21(18)26-24(20)25/h4-7,12-14H,8-11,15-16H2,1-3H3
InChIKeyLUCCHSJIVJZKFR-UHFFFAOYSA-N
XLogP4.53
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline?
The IUPAC name of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline (CID 8719857) is 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline is COc1cc(C)c(CN2CCN(Cc3cc4ccccc4nc3Cl)CC2)cc1OC.
What is the InChIKey of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline?
The InChIKey is LUCCHSJIVJZKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-17-12-22(29-2)23(30-3)14-19(17)15-27-8-10-28(11-9-27)16-20-13-18-6-4-5-7-21(18)26-24(20)25/h4-7,12-14H,8-11,15-16H2,1-3H3.
What are the key properties of 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline?
2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline has a molecular weight of 425.96 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 8719857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).