(5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone

C16H19N3O — CID 82571887

IUPAC(5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone
SMILESCc1ccc2c(C(=O)N3CCCCC3)nccc2c1N
InChIInChI=1S/C16H19N3O/c1-11-5-6-13-12(14(11)17)7-8-18-15(13)16(20)19-9-3-2-4-10-19/h5-8H,2-4,9-10,17H2,1H3
InChIKeyKGCROHCOTSNHRO-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.75
Rot. Bonds1

About (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone

(5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone (PubChem CID 82571887) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone
PubChem CID82571887
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone
SMILESCc1ccc2c(C(=O)N3CCCCC3)nccc2c1N
InChIInChI=1S/C16H19N3O/c1-11-5-6-13-12(14(11)17)7-8-18-15(13)16(20)19-9-3-2-4-10-19/h5-8H,2-4,9-10,17H2,1H3
InChIKeyKGCROHCOTSNHRO-UHFFFAOYSA-N
XLogP2.75
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone?
The IUPAC name of (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone (CID 82571887) is (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone is Cc1ccc2c(C(=O)N3CCCCC3)nccc2c1N.
What is the InChIKey of (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone?
The InChIKey is KGCROHCOTSNHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-5-6-13-12(14(11)17)7-8-18-15(13)16(20)19-9-3-2-4-10-19/h5-8H,2-4,9-10,17H2,1H3.
What are the key properties of (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone?
(5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone has a molecular weight of 269.35 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-6-methylisoquinolin-1-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 82571887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).