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

C22H21IN4O3 — CID 166727870

IUPACtert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cc(OC3CCCc4nc(C#N)ccc43)ccc21
InChIInChI=1S/C22H21IN4O3/c1-22(2,3)30-21(28)27-18-10-8-14(11-16(18)20(23)26-27)29-19-6-4-5-17-15(19)9-7-13(12-24)25-17/h7-11,19H,4-6H2,1-3H3
InChIKeyNUJCXNWABBVGFP-UHFFFAOYSA-N
MW516.34 g/mol
LogP5.15
Rot. Bonds2

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

tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate (PubChem CID 166727870) has the molecular formula C22H21IN4O3 and a molecular weight of 516.34 g/mol. Its IUPAC name is tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate
PubChem CID166727870
Molecular FormulaC22H21IN4O3
Molecular Weight516.34 g/mol
Exact Mass516.07
IUPAC Nametert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2cc(OC3CCCc4nc(C#N)ccc43)ccc21
InChIInChI=1S/C22H21IN4O3/c1-22(2,3)30-21(28)27-18-10-8-14(11-16(18)20(23)26-27)29-19-6-4-5-17-15(19)9-7-13(12-24)25-17/h7-11,19H,4-6H2,1-3H3
InChIKeyNUJCXNWABBVGFP-UHFFFAOYSA-N
XLogP5.15
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 5-[[(8S)-2-chloro-3-cyano-5,6,7,8-tetrahydroquinolin-8-yl]oxy]-3-iodoindazole-1-carboxylate
CID 166722581
tert-butyl N-[4-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-2-ethanimidoylphenyl]carbamate
CID 156851099
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 5-bromo-3-cyanoindazole-1-carboxylate
CID 163203492
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 6-cyanopyrrolo[2,3-b]pyridine-1-carboxylate
CID 71743190
tert-butyl 3-methyl-5-(3-oxopropoxy)indazole-1-carboxylate
CID 174934572
tert-butyl (2S)-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175545907
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate
CID 91034471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate (CID 166727870) is tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(I)c2cc(OC3CCCc4nc(C#N)ccc43)ccc21.
What is the InChIKey of tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate?
The InChIKey is NUJCXNWABBVGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN4O3/c1-22(2,3)30-21(28)27-18-10-8-14(11-16(18)20(23)26-27)29-19-6-4-5-17-15(19)9-7-13(12-24)25-17/h7-11,19H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate?
tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate has a molecular weight of 516.34 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-cyano-5,6,7,8-tetrahydroquinolin-5-yl)oxy]-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 166727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).