tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide

C27H26Cl2I2N6O4 — CID 160697243

IUPACtert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide
SMILESCC(C)(C)OC(=O)NNC(=O)Cc1cc(I)c2ncc(Cl)cc2c1.NNC(=O)Cc1cc(I)c2ncc(Cl)cc2c1
InChIInChI=1S/C16H17ClIN3O3.C11H9ClIN3O/c1-16(2,3)24-15(23)21-20-13(22)6-9-4-10-7-11(17)8-19-14(10)12(18)5-9;12-8-4-7-1-6(3-10(17)16-14)2-9(13)11(7)15-5-8/h4-5,7-8H,6H2,1-3H3,(H,20,22)(H,21,23);1-2,4-5H,3,14H2,(H,16,17)
InChIKeyRQDQVMMTOJESFP-UHFFFAOYSA-N
MW823.26 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide

tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide (PubChem CID 160697243) has the molecular formula C27H26Cl2I2N6O4 and a molecular weight of 823.26 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide
PubChem CID160697243
Molecular FormulaC27H26Cl2I2N6O4
Molecular Weight823.26 g/mol
Exact Mass821.95
IUPAC Nametert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide
SMILESCC(C)(C)OC(=O)NNC(=O)Cc1cc(I)c2ncc(Cl)cc2c1.NNC(=O)Cc1cc(I)c2ncc(Cl)cc2c1
InChIInChI=1S/C16H17ClIN3O3.C11H9ClIN3O/c1-16(2,3)24-15(23)21-20-13(22)6-9-4-10-7-11(17)8-19-14(10)12(18)5-9;12-8-4-7-1-6(3-10(17)16-14)2-9(13)11(7)15-5-8/h4-5,7-8H,6H2,1-3H3,(H,20,22)(H,21,23);1-2,4-5H,3,14H2,(H,16,17)
InChIKeyRQDQVMMTOJESFP-UHFFFAOYSA-N
XLogP5.62
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.26
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide?
The IUPAC name of tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide (CID 160697243) is tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide.
What is the SMILES notation for tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide?
The canonical SMILES for tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide is CC(C)(C)OC(=O)NNC(=O)Cc1cc(I)c2ncc(Cl)cc2c1.NNC(=O)Cc1cc(I)c2ncc(Cl)cc2c1.
What is the InChIKey of tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide?
The InChIKey is RQDQVMMTOJESFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN3O3.C11H9ClIN3O/c1-16(2,3)24-15(23)21-20-13(22)6-9-4-10-7-11(17)8-19-14(10)12(18)5-9;12-8-4-7-1-6(3-10(17)16-14)2-9(13)11(7)15-5-8/h4-5,7-8H,6H2,1-3H3,(H,20,22)(H,21,23);1-2,4-5H,3,14H2,(H,16,17).
What are the key properties of tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide?
tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide has a molecular weight of 823.26 g/mol, XLogP of 5.62, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-chloro-8-iodoquinolin-6-yl)acetyl]amino]carbamate;2-(3-chloro-8-iodoquinolin-6-yl)acetohydrazide is sourced from PubChem (CID 160697243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).