3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone

C25H28N4O — CID 3244331

IUPAC3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESCCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1
InChIInChI=1S/C25H28N4O/c1-2-27-14-16-28(17-15-27)24-21-11-5-4-10-20(21)22(18-26-24)25(30)29-13-7-9-19-8-3-6-12-23(19)29/h3-6,8,10-12,18H,2,7,9,13-17H2,1H3
InChIKeyZFNHJDXRLUUVJH-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.97
Rot. Bonds3

About 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone (PubChem CID 3244331) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone
PubChem CID3244331
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone
SMILESCCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1
InChIInChI=1S/C25H28N4O/c1-2-27-14-16-28(17-15-27)24-21-11-5-4-10-20(21)22(18-26-24)25(30)29-13-7-9-19-8-3-6-12-23(19)29/h3-6,8,10-12,18H,2,7,9,13-17H2,1H3
InChIKeyZFNHJDXRLUUVJH-UHFFFAOYSA-N
XLogP3.97
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone (CID 3244331) is 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone is CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone?
The InChIKey is ZFNHJDXRLUUVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-27-14-16-28(17-15-27)24-21-11-5-4-10-20(21)22(18-26-24)25(30)29-13-7-9-19-8-3-6-12-23(19)29/h3-6,8,10-12,18H,2,7,9,13-17H2,1H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone has a molecular weight of 400.53 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]methanone is sourced from PubChem (CID 3244331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).