(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone

C20H26N4O — CID 138056690

IUPAC(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone
SMILESCC1CN(c2cccc3cnccc23)CCN1C(=O)[C@H]1CCCCN1
InChIInChI=1S/C20H26N4O/c1-15-14-23(19-7-4-5-16-13-21-10-8-17(16)19)11-12-24(15)20(25)18-6-2-3-9-22-18/h4-5,7-8,10,13,15,18,22H,2-3,6,9,11-12,14H2,1H3/t15?,18-/m1/s1
InChIKeyPCJHUPIJSIFEML-KPMSDPLLSA-N
MW338.45 g/mol
LogP2.41
Rot. Bonds2

About (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone

(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone (PubChem CID 138056690) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone
PubChem CID138056690
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone
SMILESCC1CN(c2cccc3cnccc23)CCN1C(=O)[C@H]1CCCCN1
InChIInChI=1S/C20H26N4O/c1-15-14-23(19-7-4-5-16-13-21-10-8-17(16)19)11-12-24(15)20(25)18-6-2-3-9-22-18/h4-5,7-8,10,13,15,18,22H,2-3,6,9,11-12,14H2,1H3/t15?,18-/m1/s1
InChIKeyPCJHUPIJSIFEML-KPMSDPLLSA-N
XLogP2.41
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone (CID 138056690) is (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone.
What is the SMILES notation for (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone is CC1CN(c2cccc3cnccc23)CCN1C(=O)[C@H]1CCCCN1.
What is the InChIKey of (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone?
The InChIKey is PCJHUPIJSIFEML-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H26N4O/c1-15-14-23(19-7-4-5-16-13-21-10-8-17(16)19)11-12-24(15)20(25)18-6-2-3-9-22-18/h4-5,7-8,10,13,15,18,22H,2-3,6,9,11-12,14H2,1H3/t15?,18-/m1/s1.
What are the key properties of (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone?
(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isoquinolin-5-yl-2-methylpiperazin-1-yl)-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 138056690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).