[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C24H23N5O2 — CID 45259003

IUPAC[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H23N5O2/c1-17-10-11-19(31-23-20-7-3-2-6-18(20)12-13-25-23)16-28(17)24(30)21-8-4-5-9-22(21)29-26-14-15-27-29/h2-9,12-15,17,19H,10-11,16H2,1H3/t17-,19-/m1/s1
InChIKeyAQKJXQYTVDPWOS-IEBWSBKVSA-N
MW413.48 g/mol
LogP3.89
Rot. Bonds4

About [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 45259003) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID45259003
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C24H23N5O2/c1-17-10-11-19(31-23-20-7-3-2-6-18(20)12-13-25-23)16-28(17)24(30)21-8-4-5-9-22(21)29-26-14-15-27-29/h2-9,12-15,17,19H,10-11,16H2,1H3/t17-,19-/m1/s1
InChIKeyAQKJXQYTVDPWOS-IEBWSBKVSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 45259003) is [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AQKJXQYTVDPWOS-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-17-10-11-19(31-23-20-7-3-2-6-18(20)12-13-25-23)16-28(17)24(30)21-8-4-5-9-22(21)29-26-14-15-27-29/h2-9,12-15,17,19H,10-11,16H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 413.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 45259003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).