tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate

C22H20ClIN4O3 — CID 166722581

IUPACtert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cc(O[C@H]3CCCc4cc(C#N)c(Cl)nc43)ccc21
InChIInChI=1S/C22H20ClIN4O3/c1-22(2,3)31-21(29)28-16-8-7-14(10-15(16)20(24)27-28)30-17-6-4-5-12-9-13(11-25)19(23)26-18(12)17/h7-10,17H,4-6H2,1-3H3/t17-/m0/s1
InChIKeyVBFFFIMOLPSWMW-KRWDZBQOSA-N
MW550.78 g/mol
LogP5.80
Rot. Bonds2

About tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate

tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate (PubChem CID 166722581) has the molecular formula C22H20ClIN4O3 and a molecular weight of 550.78 g/mol. Its IUPAC name is tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate
PubChem CID166722581
Molecular FormulaC22H20ClIN4O3
Molecular Weight550.78 g/mol
Exact Mass550.03
IUPAC Nametert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cc(O[C@H]3CCCc4cc(C#N)c(Cl)nc43)ccc21
InChIInChI=1S/C22H20ClIN4O3/c1-22(2,3)31-21(29)28-16-8-7-14(10-15(16)20(24)27-28)30-17-6-4-5-12-9-13(11-25)19(23)26-18(12)17/h7-10,17H,4-6H2,1-3H3/t17-/m0/s1
InChIKeyVBFFFIMOLPSWMW-KRWDZBQOSA-N
XLogP5.80
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate
CID 166727870
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492
tert-butyl 3-[(6-chloro-5-cyano-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 87139798
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl 3-cyclohexyl-6-sulfamoyloxyindazole-1-carboxylate
CID 141143511
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate
CID 155218974

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate (CID 166722581) is tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(I)c2cc(O[C@H]3CCCc4cc(C#N)c(Cl)nc43)ccc21.
What is the InChIKey of tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate?
The InChIKey is VBFFFIMOLPSWMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20ClIN4O3/c1-22(2,3)31-21(29)28-16-8-7-14(10-15(16)20(24)27-28)30-17-6-4-5-12-9-13(11-25)19(23)26-18(12)17/h7-10,17H,4-6H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate?
tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate has a molecular weight of 550.78 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 166722581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).