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

C21H23N3O — CID 42618143

IUPAC[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
SMILESNCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIInChI=1S/C21H23N3O/c22-13-15-1-3-16(4-2-15)20-11-17-5-8-24-14-18(17)12-21(20)25-19-6-9-23-10-7-19/h1-5,8,11-12,14,19,23H,6-7,9-10,13,22H2
InChIKeyDDEHKSKCGIBOPH-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.49
Rot. Bonds4

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

[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine (PubChem CID 42618143) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
PubChem CID42618143
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name[4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
SMILESNCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIInChI=1S/C21H23N3O/c22-13-15-1-3-16(4-2-15)20-11-17-5-8-24-14-18(17)12-21(20)25-19-6-9-23-10-7-19/h1-5,8,11-12,14,19,23H,6-7,9-10,13,22H2
InChIKeyDDEHKSKCGIBOPH-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 [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
The IUPAC name of [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine (CID 42618143) is [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine.
What is the SMILES notation for [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
The canonical SMILES for [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine is NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1.
What is the InChIKey of [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
The InChIKey is DDEHKSKCGIBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c22-13-15-1-3-16(4-2-15)20-11-17-5-8-24-14-18(17)12-21(20)25-19-6-9-23-10-7-19/h1-5,8,11-12,14,19,23H,6-7,9-10,13,22H2.
What are the key properties of [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine?
[4-(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 [4-(7-piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine is sourced from PubChem (CID 42618143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).