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

C25H27N5O — CID 90248416

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol
SMILESCn1cc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)nc2n1
InChIInChI=1S/C25H27N5O/c1-29-15-21-9-10-24(27-25(21)28-29)19-7-4-8-22(13-19)26-14-23(31)17-30-12-11-18-5-2-3-6-20(18)16-30/h2-10,13,15,23,26,31H,11-12,14,16-17H2,1H3
InChIKeyDUIRHBALGBUWCU-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.47
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol (PubChem CID 90248416) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol
PubChem CID90248416
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol
SMILESCn1cc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)nc2n1
InChIInChI=1S/C25H27N5O/c1-29-15-21-9-10-24(27-25(21)28-29)19-7-4-8-22(13-19)26-14-23(31)17-30-12-11-18-5-2-3-6-20(18)16-30/h2-10,13,15,23,26,31H,11-12,14,16-17H2,1H3
InChIKeyDUIRHBALGBUWCU-UHFFFAOYSA-N
XLogP3.47
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol (CID 90248416) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol is Cn1cc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)nc2n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol?
The InChIKey is DUIRHBALGBUWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-29-15-21-9-10-24(27-25(21)28-29)19-7-4-8-22(13-19)26-14-23(31)17-30-12-11-18-5-2-3-6-20(18)16-30/h2-10,13,15,23,26,31H,11-12,14,16-17H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol has a molecular weight of 413.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]propan-2-ol is sourced from PubChem (CID 90248416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).