1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol

C26H27N3O2 — CID 86729269

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol
SMILESCn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21
InChIInChI=1S/C26H27N3O2/c1-28-13-11-20-9-10-25(27-26(20)28)21-7-4-8-24(15-21)31-18-23(30)17-29-14-12-19-5-2-3-6-22(19)16-29/h2-11,13,15,23,30H,12,14,16-18H2,1H3
InChIKeyLCAFUBIHLJBTGT-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.04
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol (PubChem CID 86729269) 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-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol
PubChem CID86729269
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol
SMILESCn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21
InChIInChI=1S/C26H27N3O2/c1-28-13-11-20-9-10-25(27-26(20)28)21-7-4-8-24(15-21)31-18-23(30)17-29-14-12-19-5-2-3-6-22(19)16-29/h2-11,13,15,23,30H,12,14,16-18H2,1H3
InChIKeyLCAFUBIHLJBTGT-UHFFFAOYSA-N
XLogP4.04
TPSA50.52 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 ≤ 54.04
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-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol (CID 86729269) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol is Cn1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol?
The InChIKey is LCAFUBIHLJBTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-28-13-11-20-9-10-25(27-26(20)28)21-7-4-8-24(15-21)31-18-23(30)17-29-14-12-19-5-2-3-6-22(19)16-29/h2-11,13,15,23,30H,12,14,16-18H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol has a molecular weight of 413.52 g/mol, XLogP of 4.04, 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-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 86729269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).