1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol

C25H27N5O — CID 90335244

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol
SMILESCn1ncc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C25H27N5O/c1-29-24-12-19(6-7-21(24)14-28-29)20-8-10-26-25(13-20)27-15-23(31)17-30-11-9-18-4-2-3-5-22(18)16-30/h2-8,10,12-14,23,31H,9,11,15-17H2,1H3,(H,26,27)
InChIKeyCQZZLUBQEFIVIB-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.47
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol (PubChem CID 90335244) 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-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol
PubChem CID90335244
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol
SMILESCn1ncc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C25H27N5O/c1-29-24-12-19(6-7-21(24)14-28-29)20-8-10-26-25(13-20)27-15-23(31)17-30-11-9-18-4-2-3-5-22(18)16-30/h2-8,10,12-14,23,31H,9,11,15-17H2,1H3,(H,26,27)
InChIKeyCQZZLUBQEFIVIB-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-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol (CID 90335244) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol is Cn1ncc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol?
The InChIKey is CQZZLUBQEFIVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-29-24-12-19(6-7-21(24)14-28-29)20-8-10-26-25(13-20)27-15-23(31)17-30-11-9-18-4-2-3-5-22(18)16-30/h2-8,10,12-14,23,31H,9,11,15-17H2,1H3,(H,26,27).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]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-[[4-(1-methylindazol-6-yl)-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 90335244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).