7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline

C29H32N8O — CID 170649115

IUPAC7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCCn1cc(-c2ccc3c(c2)c(-c2cn(-c4ccc5c(c4)CNCC5)nn2)nn3C2CCCCO2)cn1
InChIInChI=1S/C29H32N8O/c1-2-12-35-18-23(17-31-35)21-7-9-27-25(15-21)29(33-37(27)28-5-3-4-13-38-28)26-19-36(34-32-26)24-8-6-20-10-11-30-16-22(20)14-24/h6-9,14-15,17-19,28,30H,2-5,10-13,16H2,1H3
InChIKeyIBKAORMQANIISE-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.90
Rot. Bonds6

About 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline

7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 170649115) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID170649115
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCCn1cc(-c2ccc3c(c2)c(-c2cn(-c4ccc5c(c4)CNCC5)nn2)nn3C2CCCCO2)cn1
InChIInChI=1S/C29H32N8O/c1-2-12-35-18-23(17-31-35)21-7-9-27-25(15-21)29(33-37(27)28-5-3-4-13-38-28)26-19-36(34-32-26)24-8-6-20-10-11-30-16-22(20)14-24/h6-9,14-15,17-19,28,30H,2-5,10-13,16H2,1H3
InChIKeyIBKAORMQANIISE-UHFFFAOYSA-N
XLogP4.90
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(S)-8-(1,4-Dimethyl-1H-1,2,3-triazol-5-yl)-3-methyl-6-(phenyl(tetrahydro-2H-pyran-4-yl)methyl)-3,6-dihydropyrido[2',3':4,5]pyrrolo[3,2-e]indazole
CID 137448670
1-(7-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-(1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazol-4-yl)-1H-indole
CID 118353273
5-(2,6-Difluorophenyl)-1-(oxan-2-yl)-3-[6-(1,2,3,6-tetrahydropyridin-6-yl)pyrazin-2-yl]indazole
CID 123823910
N-[[5-(5-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 123886296
6-(2,6-Difluoro-4-iodophenyl)-8-methyl-3-(oxan-2-yl)-6,7,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 131988986
6-(2,6-Difluoro-4-methylphenyl)-8-methyl-3-(oxan-2-yl)-6,7,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 132002137
N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134453490
2,2-difluoro-3-[(6S,8R)-6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]pyridin-2-yl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-7-yl]propan-1-ol
CID 134453501
2,2-difluoro-3-[6-[5-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-2-pyridinyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 139374337
N-[3,5-difluoro-4-[(8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 139374577
N-[3,5-difluoro-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 140865866
N-[3,5-difluoro-4-[(6S,7S)-8-methyl-7-(2-methylpropyl)-3-(oxan-2-yl)-7,9-dihydro-6H-pyrazolo[5,4-h]isoquinolin-6-yl]phenyl]-1-(2,3-difluoropropyl)azetidin-3-amine
CID 141757684

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline (CID 170649115) is 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline is CCCn1cc(-c2ccc3c(c2)c(-c2cn(-c4ccc5c(c4)CNCC5)nn2)nn3C2CCCCO2)cn1.
What is the InChIKey of 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is IBKAORMQANIISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c1-2-12-35-18-23(17-31-35)21-7-9-27-25(15-21)29(33-37(27)28-5-3-4-13-38-28)26-19-36(34-32-26)24-8-6-20-10-11-30-16-22(20)14-24/h6-9,14-15,17-19,28,30H,2-5,10-13,16H2,1H3.
What are the key properties of 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline?
7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 508.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 170649115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).