6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one

C20H20ClN3O — CID 78235781

IUPAC6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one
SMILESCN1CCN(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1
InChIInChI=1S/C20H20ClN3O/c1-23-9-11-24(12-10-23)19-18(14-5-3-2-4-6-14)16-13-15(21)7-8-17(16)22-20(19)25/h2-8,13,16H,9-12H2,1H3
InChIKeyKZDVJBQKELHQCU-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.93
Rot. Bonds2

About 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one

6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one (PubChem CID 78235781) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one
PubChem CID78235781
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one
SMILESCN1CCN(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1
InChIInChI=1S/C20H20ClN3O/c1-23-9-11-24(12-10-23)19-18(14-5-3-2-4-6-14)16-13-15(21)7-8-17(16)22-20(19)25/h2-8,13,16H,9-12H2,1H3
InChIKeyKZDVJBQKELHQCU-UHFFFAOYSA-N
XLogP2.93
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one?
The IUPAC name of 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one (CID 78235781) is 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one?
The canonical SMILES for 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one is CN1CCN(C2=C(c3ccccc3)C3C=C(Cl)C=CC3=NC2=O)CC1.
What is the InChIKey of 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one?
The InChIKey is KZDVJBQKELHQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-23-9-11-24(12-10-23)19-18(14-5-3-2-4-6-14)16-13-15(21)7-8-17(16)22-20(19)25/h2-8,13,16H,9-12H2,1H3.
What are the key properties of 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one?
6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one has a molecular weight of 353.85 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-methylpiperazin-1-yl)-4-phenyl-4aH-quinolin-2-one is sourced from PubChem (CID 78235781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).