3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one

C20H23N5O — CID 128976621

IUPAC3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(NCc3cccc4cnccc34)CC2)c1=O
InChIInChI=1S/C20H23N5O/c1-24-12-9-22-19(20(24)26)25-10-6-17(7-11-25)23-14-16-4-2-3-15-13-21-8-5-18(15)16/h2-5,8-9,12-13,17,23H,6-7,10-11,14H2,1H3
InChIKeyQRTMWSVVHOXXIO-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.09
Rot. Bonds4

About 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one

3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 128976621) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one
PubChem CID128976621
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(NCc3cccc4cnccc34)CC2)c1=O
InChIInChI=1S/C20H23N5O/c1-24-12-9-22-19(20(24)26)25-10-6-17(7-11-25)23-14-16-4-2-3-15-13-21-8-5-18(15)16/h2-5,8-9,12-13,17,23H,6-7,10-11,14H2,1H3
InChIKeyQRTMWSVVHOXXIO-UHFFFAOYSA-N
XLogP2.09
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(isoquinolin-5-ylmethyl)cyclopentanamine
CID 55119141
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
N-(isoquinolin-5-ylmethyl)cyclooctanamine
CID 62822995
N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 119152345
3-[4-[(cyclopropylamino)methyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 62938713
N-(isoquinolin-5-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 104694147
3-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 129343770
N-(isoquinolin-5-ylmethyl)-3-methoxycyclopentan-1-amine
CID 103081674
3-[3-(chloromethyl)pyrrolidin-1-yl]-1-methylpyrazin-2-one
CID 63390246
1-methyl-3-[(3S)-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]pyrazin-2-one
CID 129344132
N-(isoquinolin-5-ylmethyl)-1-(1-methylpyrrolidin-3-yl)methanamine
CID 55118761
1-(furan-2-ylmethyl)-3-[1-(4-methyl-3-oxopyrazin-2-yl)piperidin-4-yl]urea
CID 128975594

Frequently Asked Questions

What is the IUPAC name of 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one (CID 128976621) is 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCC(NCc3cccc4cnccc34)CC2)c1=O.
What is the InChIKey of 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is QRTMWSVVHOXXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-24-12-9-22-19(20(24)26)25-10-6-17(7-11-25)23-14-16-4-2-3-15-13-21-8-5-18(15)16/h2-5,8-9,12-13,17,23H,6-7,10-11,14H2,1H3.
What are the key properties of 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one?
3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 349.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(isoquinolin-5-ylmethylamino)piperidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 128976621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).