(3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone

C23H23Cl2N3O3 — CID 171352306

IUPAC(3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc2nc(CN3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(OC)c2c1
InChIInChI=1S/C23H23Cl2N3O3/c1-30-17-4-6-21-18(13-17)22(31-2)12-16(26-21)14-27-7-9-28(10-8-27)23(29)15-3-5-19(24)20(25)11-15/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyGMMVNMFMWBDCAV-UHFFFAOYSA-N
MW460.36 g/mol
LogP4.52
Rot. Bonds5

About (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone (PubChem CID 171352306) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone
PubChem CID171352306
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name(3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc2nc(CN3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(OC)c2c1
InChIInChI=1S/C23H23Cl2N3O3/c1-30-17-4-6-21-18(13-17)22(31-2)12-16(26-21)14-27-7-9-28(10-8-27)23(29)15-3-5-19(24)20(25)11-15/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyGMMVNMFMWBDCAV-UHFFFAOYSA-N
XLogP4.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone (CID 171352306) is (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone is COc1ccc2nc(CN3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(OC)c2c1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is GMMVNMFMWBDCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-30-17-4-6-21-18(13-17)22(31-2)12-16(26-21)14-27-7-9-28(10-8-27)23(29)15-3-5-19(24)20(25)11-15/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 460.36 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[(4,6-dimethoxyquinolin-2-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 171352306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).