tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate

C36H42N4O4S — CID 178036681

IUPACtert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc(-c3nn(C4CCCCO4)c4ccc(C5=CCCSC5)cc34)cc3ccccc23)CC1
InChIInChI=1S/C36H42N4O4S/c1-36(2,3)44-35(41)39-17-15-27(16-18-39)43-34-28-11-5-4-9-25(28)22-30(37-34)33-29-21-24(26-10-8-20-45-23-26)13-14-31(29)40(38-33)32-12-6-7-19-42-32/h4-5,9-11,13-14,21-22,27,32H,6-8,12,15-20,23H2,1-3H3
InChIKeyDSCVDHBNRLSIKC-UHFFFAOYSA-N
MW626.82 g/mol
LogP8.25
Rot. Bonds5

About tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate (PubChem CID 178036681) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate
PubChem CID178036681
Molecular FormulaC36H42N4O4S
Molecular Weight626.82 g/mol
Exact Mass626.29
IUPAC Nametert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2nc(-c3nn(C4CCCCO4)c4ccc(C5=CCCSC5)cc34)cc3ccccc23)CC1
InChIInChI=1S/C36H42N4O4S/c1-36(2,3)44-35(41)39-17-15-27(16-18-39)43-34-28-11-5-4-9-25(28)22-30(37-34)33-29-21-24(26-10-8-20-45-23-26)13-14-31(29)40(38-33)32-12-6-7-19-42-32/h4-5,9-11,13-14,21-22,27,32H,6-8,12,15-20,23H2,1-3H3
InChIKeyDSCVDHBNRLSIKC-UHFFFAOYSA-N
XLogP8.25
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
CID 67959788
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
tert-butyl (4R)-4-(6-phenylpyrazolo[1,5-a]pyrazin-4-yl)oxyazepane-1-carboxylate
CID 163302274
tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
CID 67960078
tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880
tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
CID 67960025
tert-butyl (8R)-8-[6-[5-(2-hydroxyethyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
CID 67959804
tert-butyl 4-[(4-oxo-3H-phthalazin-1-yl)oxy]piperidine-1-carboxylate
CID 142713810
tert-butyl 2-[5-[3-bromo-1-(oxan-2-yl)indazol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 121378233
1-methylsulfonyl-3-[1-(oxan-2-yl)-5-(oxan-3-yl)indazol-3-yl]isoquinoline
CID 178036595
tert-butyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyazepane-1-carboxylate
CID 163302037
tert-butyl 4-(methylamino)piperidine-1-carboxylate;3-(6-chloropyrazin-2-yl)-5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazole;6-[6-(2,6-difluorophenyl)-3H-isoindol-1-yl]-N-methyl-N-piperidin-4-ylpyrazin-2-amine
CID 159146153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate (CID 178036681) is tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2nc(-c3nn(C4CCCCO4)c4ccc(C5=CCCSC5)cc34)cc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate?
The InChIKey is DSCVDHBNRLSIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-36(2,3)44-35(41)39-17-15-27(16-18-39)43-34-28-11-5-4-9-25(28)22-30(37-34)33-29-21-24(26-10-8-20-45-23-26)13-14-31(29)40(38-33)32-12-6-7-19-42-32/h4-5,9-11,13-14,21-22,27,32H,6-8,12,15-20,23H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate has a molecular weight of 626.82 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-(3,6-dihydro-2H-thiopyran-5-yl)-1-(oxan-2-yl)indazol-3-yl]isoquinolin-1-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 178036681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).