1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol

C29H33N5O2 — CID 90335457

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ncc3ccn(C4CCNCC4)c3n2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H33N5O2/c35-26(19-33-14-10-21-4-1-2-5-24(21)18-33)20-36-27-7-3-6-22(16-27)28-31-17-23-11-15-34(29(23)32-28)25-8-12-30-13-9-25/h1-7,11,15-17,25-26,30,35H,8-10,12-14,18-20H2
InChIKeySBFMFZNHNVQTIF-UHFFFAOYSA-N
MW483.62 g/mol
LogP3.82
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol (PubChem CID 90335457) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
PubChem CID90335457
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
SMILESOC(COc1cccc(-c2ncc3ccn(C4CCNCC4)c3n2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H33N5O2/c35-26(19-33-14-10-21-4-1-2-5-24(21)18-33)20-36-27-7-3-6-22(16-27)28-31-17-23-11-15-34(29(23)32-28)25-8-12-30-13-9-25/h1-7,11,15-17,25-26,30,35H,8-10,12-14,18-20H2
InChIKeySBFMFZNHNVQTIF-UHFFFAOYSA-N
XLogP3.82
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol (CID 90335457) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol is OC(COc1cccc(-c2ncc3ccn(C4CCNCC4)c3n2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
The InChIKey is SBFMFZNHNVQTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c35-26(19-33-14-10-21-4-1-2-5-24(21)18-33)20-36-27-7-3-6-22(16-27)28-31-17-23-11-15-34(29(23)32-28)25-8-12-30-13-9-25/h1-7,11,15-17,25-26,30,35H,8-10,12-14,18-20H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol has a molecular weight of 483.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 90335457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).