tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate

C24H22I2N4O3 — CID 152933687

IUPACtert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(-c3cc(I)c(O)c(I)c3)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C24H22I2N4O3/c1-24(2,3)33-23(32)30-7-6-13-15(11-30)21(12-8-16(25)22(31)17(26)9-12)28-19-5-4-18-14(20(13)19)10-27-29-18/h4-5,8-10,31H,6-7,11H2,1-3H3,(H,27,29)
InChIKeyULLNCNPIPMBADN-UHFFFAOYSA-N
MW668.27 g/mol
LogP5.99
Rot. Bonds1

About tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate

tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate (PubChem CID 152933687) has the molecular formula C24H22I2N4O3 and a molecular weight of 668.27 g/mol. Its IUPAC name is tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate
PubChem CID152933687
Molecular FormulaC24H22I2N4O3
Molecular Weight668.27 g/mol
Exact Mass667.98
IUPAC Nametert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(-c3cc(I)c(O)c(I)c3)nc3ccc4[nH]ncc4c23)C1
InChIInChI=1S/C24H22I2N4O3/c1-24(2,3)33-23(32)30-7-6-13-15(11-30)21(12-8-16(25)22(31)17(26)9-12)28-19-5-4-18-14(20(13)19)10-27-29-18/h4-5,8-10,31H,6-7,11H2,1-3H3,(H,27,29)
InChIKeyULLNCNPIPMBADN-UHFFFAOYSA-N
XLogP5.99
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.27
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate?
The IUPAC name of tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate (CID 152933687) is tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(-c3cc(I)c(O)c(I)c3)nc3ccc4[nH]ncc4c23)C1.
What is the InChIKey of tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate?
The InChIKey is ULLNCNPIPMBADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22I2N4O3/c1-24(2,3)33-23(32)30-7-6-13-15(11-30)21(12-8-16(25)22(31)17(26)9-12)28-19-5-4-18-14(20(13)19)10-27-29-18/h4-5,8-10,31H,6-7,11H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate?
tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate has a molecular weight of 668.27 g/mol, XLogP of 5.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-hydroxy-3,5-diiodophenyl)-3,8,10,11-tetrahydroindazolo[4,5-f][2,7]naphthyridine-9-carboxylate is sourced from PubChem (CID 152933687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).