1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline

C20H21N3 — CID 90334517

IUPAC1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline
SMILESCC1CN(c2ncc(-c3ccccc3)c3ccccc23)CCN1
InChIInChI=1S/C20H21N3/c1-15-14-23(12-11-21-15)20-18-10-6-5-9-17(18)19(13-22-20)16-7-3-2-4-8-16/h2-10,13,15,21H,11-12,14H2,1H3
InChIKeyMRYIHLCNPAMEDK-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.70
Rot. Bonds2

About 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline

1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline (PubChem CID 90334517) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline
PubChem CID90334517
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline
SMILESCC1CN(c2ncc(-c3ccccc3)c3ccccc23)CCN1
InChIInChI=1S/C20H21N3/c1-15-14-23(12-11-21-15)20-18-10-6-5-9-17(18)19(13-22-20)16-7-3-2-4-8-16/h2-10,13,15,21H,11-12,14H2,1H3
InChIKeyMRYIHLCNPAMEDK-UHFFFAOYSA-N
XLogP3.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline (CID 90334517) is 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline is CC1CN(c2ncc(-c3ccccc3)c3ccccc23)CCN1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline?
The InChIKey is MRYIHLCNPAMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-15-14-23(12-11-21-15)20-18-10-6-5-9-17(18)19(13-22-20)16-7-3-2-4-8-16/h2-10,13,15,21H,11-12,14H2,1H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline?
1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline has a molecular weight of 303.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-4-phenylisoquinoline is sourced from PubChem (CID 90334517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).