[3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine

C21H23N3O — CID 42618142

IUPAC[3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
SMILESNCc1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIInChI=1S/C21H23N3O/c22-13-15-2-1-3-17(10-15)20-11-16-4-7-24-14-18(16)12-21(20)25-19-5-8-23-9-6-19/h1-4,7,10-12,14,19,23H,5-6,8-9,13,22H2
InChIKeyNTUHQVDCFFIZRO-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.49
Rot. Bonds4

About [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine

[3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine (PubChem CID 42618142) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
PubChem CID42618142
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name[3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
SMILESNCc1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIInChI=1S/C21H23N3O/c22-13-15-2-1-3-17(10-15)20-11-16-4-7-24-14-18(16)12-21(20)25-19-5-8-23-9-6-19/h1-4,7,10-12,14,19,23H,5-6,8-9,13,22H2
InChIKeyNTUHQVDCFFIZRO-UHFFFAOYSA-N
XLogP3.49
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
The IUPAC name of [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine (CID 42618142) is [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine.
What is the SMILES notation for [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
The canonical SMILES for [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine is NCc1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1.
What is the InChIKey of [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
The InChIKey is NTUHQVDCFFIZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c22-13-15-2-1-3-17(10-15)20-11-16-4-7-24-14-18(16)12-21(20)25-19-5-8-23-9-6-19/h1-4,7,10-12,14,19,23H,5-6,8-9,13,22H2.
What are the key properties of [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
[3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine has a molecular weight of 333.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine is sourced from PubChem (CID 42618142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).