1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol

C24H27N5O — CID 90335312

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
SMILESCn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21
InChIInChI=1S/C24H27N5O/c1-28-10-8-18-6-7-19(12-23(18)28)22-13-24(27-26-22)25-14-21(30)16-29-11-9-17-4-2-3-5-20(17)15-29/h2-8,10,12-13,21,30H,9,11,14-16H2,1H3,(H2,25,26,27)
InChIKeyROVHOLZIOBHOFT-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.40
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol (PubChem CID 90335312) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
PubChem CID90335312
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
SMILESCn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21
InChIInChI=1S/C24H27N5O/c1-28-10-8-18-6-7-19(12-23(18)28)22-13-24(27-26-22)25-14-21(30)16-29-11-9-17-4-2-3-5-20(17)15-29/h2-8,10,12-13,21,30H,9,11,14-16H2,1H3,(H2,25,26,27)
InChIKeyROVHOLZIOBHOFT-UHFFFAOYSA-N
XLogP3.40
TPSA69.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
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-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol (CID 90335312) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol is Cn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
The InChIKey is ROVHOLZIOBHOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-28-10-8-18-6-7-19(12-23(18)28)22-13-24(27-26-22)25-14-21(30)16-29-11-9-17-4-2-3-5-20(17)15-29/h2-8,10,12-13,21,30H,9,11,14-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol has a molecular weight of 401.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 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-[[5-(1-methylindol-6-yl)-1H-pyrazol-3-yl]amino]propan-2-ol is sourced from PubChem (CID 90335312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).