(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C16H18I2N2O2 — CID 137127310

IUPAC(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C16H18I2N2O2/c1-16-5-3-2-4-11(16)13(16)15(22)20-19-8-9-6-10(17)7-12(18)14(9)21/h6-8,11,13,21H,2-5H2,1H3,(H,20,22)/b19-8-/t11-,13+,16+/m1/s1
InChIKeyOBZMZYTYMUYFRN-RHSCBUCGSA-N
MW524.14 g/mol
LogP3.88
Rot. Bonds3

About (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 137127310) has the molecular formula C16H18I2N2O2 and a molecular weight of 524.14 g/mol. Its IUPAC name is (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID137127310
Molecular FormulaC16H18I2N2O2
Molecular Weight524.14 g/mol
Exact Mass523.95
IUPAC Name(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C16H18I2N2O2/c1-16-5-3-2-4-11(16)13(16)15(22)20-19-8-9-6-10(17)7-12(18)14(9)21/h6-8,11,13,21H,2-5H2,1H3,(H,20,22)/b19-8-/t11-,13+,16+/m1/s1
InChIKeyOBZMZYTYMUYFRN-RHSCBUCGSA-N
XLogP3.88
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.14
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135855751
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135699491
(1S,6R,7S)-N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829032
(1S,6S,7R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137030314
(1S,6R,7S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136856611
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 3849541
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(1S,6S,7S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6750576
(1S,6S,7R)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 5403384
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 4301695

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 137127310) is (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1cc(I)cc(I)c1O.
What is the InChIKey of (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is OBZMZYTYMUYFRN-RHSCBUCGSA-N. The full InChI is InChI=1S/C16H18I2N2O2/c1-16-5-3-2-4-11(16)13(16)15(22)20-19-8-9-6-10(17)7-12(18)14(9)21/h6-8,11,13,21H,2-5H2,1H3,(H,20,22)/b19-8-/t11-,13+,16+/m1/s1.
What are the key properties of (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 524.14 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 137127310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).