1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone

C29H28N6O2S — CID 170648919

IUPAC1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c(c2)c(-c2cn(-c4ccc5c(c4)CNCC5)nn2)nn3C2CCCCO2)s1
InChIInChI=1S/C29H28N6O2S/c1-18(36)26-9-10-27(38-26)20-6-8-25-23(15-20)29(32-35(25)28-4-2-3-13-37-28)24-17-34(33-31-24)22-7-5-19-11-12-30-16-21(19)14-22/h5-10,14-15,17,28,30H,2-4,11-13,16H2,1H3
InChIKeyUTPKDPWTDASKOZ-UHFFFAOYSA-N
MW524.65 g/mol
LogP5.56
Rot. Bonds5

About 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone

1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 170648919) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone
PubChem CID170648919
Molecular FormulaC29H28N6O2S
Molecular Weight524.65 g/mol
Exact Mass524.20
IUPAC Name1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc3c(c2)c(-c2cn(-c4ccc5c(c4)CNCC5)nn2)nn3C2CCCCO2)s1
InChIInChI=1S/C29H28N6O2S/c1-18(36)26-9-10-27(38-26)20-6-8-25-23(15-20)29(32-35(25)28-4-2-3-13-37-28)24-17-34(33-31-24)22-7-5-19-11-12-30-16-21(19)14-22/h5-10,14-15,17,28,30H,2-4,11-13,16H2,1H3
InChIKeyUTPKDPWTDASKOZ-UHFFFAOYSA-N
XLogP5.56
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-[1-(oxan-2-yl)-5-pyridin-4-ylindazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 170649116
7-[4-[1-(oxan-2-yl)-5-(1-propylpyrazol-4-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 170649115
1-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 170649118
(4-chlorophenyl)-[7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170648983
7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 170648908
[4-[4-[5-(3-amino-2,2-dimethylpyrrolidin-1-yl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
CID 67981186
4-[(E)-2-[3-(4-fluorophenyl)-1-(oxan-2-yl)indazol-5-yl]ethenyl]benzoic acid
CID 22480234
3,5-dimethyl-1-(oxan-2-yl)indazole
CID 144555145
2,2-difluoro-2-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxyacetic acid
CID 165127799
7-[4-[5-(1-benzylpyrazol-4-yl)-1H-indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 170648900
5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)-3-(2H-triazol-4-yl)indazole
CID 170648947
3-(4-chlorophenyl)-1-(oxan-2-yl)indazole-5-carbonitrile
CID 22480117

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone (CID 170648919) is 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccc3c(c2)c(-c2cn(-c4ccc5c(c4)CNCC5)nn2)nn3C2CCCCO2)s1.
What is the InChIKey of 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is UTPKDPWTDASKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-18(36)26-9-10-27(38-26)20-6-8-25-23(15-20)29(32-35(25)28-4-2-3-13-37-28)24-17-34(33-31-24)22-7-5-19-11-12-30-16-21(19)14-22/h5-10,14-15,17,28,30H,2-4,11-13,16H2,1H3.
What are the key properties of 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone?
1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 524.65 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(oxan-2-yl)-3-[1-(1,2,3,4-tetrahydroisoquinolin-7-yl)triazol-4-yl]indazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 170648919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).