1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol

C26H27N3O2 — CID 86729301

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol
SMILESCc1ncc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12
InChIInChI=1S/C26H27N3O2/c1-19-27-14-24-10-9-23(16-29(19)24)21-7-4-8-26(13-21)31-18-25(30)17-28-12-11-20-5-2-3-6-22(20)15-28/h2-10,13-14,16,25,30H,11-12,15,17-18H2,1H3
InChIKeyKXXZKVYXBFLEEU-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.11
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol (PubChem CID 86729301) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol
PubChem CID86729301
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol
SMILESCc1ncc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12
InChIInChI=1S/C26H27N3O2/c1-19-27-14-24-10-9-23(16-29(19)24)21-7-4-8-26(13-21)31-18-25(30)17-28-12-11-20-5-2-3-6-22(20)15-28/h2-10,13-14,16,25,30H,11-12,15,17-18H2,1H3
InChIKeyKXXZKVYXBFLEEU-UHFFFAOYSA-N
XLogP4.11
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol (CID 86729301) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol is Cc1ncc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol?
The InChIKey is KXXZKVYXBFLEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-19-27-14-24-10-9-23(16-29(19)24)21-7-4-8-26(13-21)31-18-25(30)17-28-12-11-20-5-2-3-6-22(20)15-28/h2-10,13-14,16,25,30H,11-12,15,17-18H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol has a molecular weight of 413.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 86729301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).