(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C17H22N2O3 — CID 136829066

IUPAC(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccc(O)cc1O
InChIInChI=1S/C17H22N2O3/c1-10(12-7-6-11(20)9-14(12)21)18-19-16(22)15-13-5-3-4-8-17(13,15)2/h6-7,9,13,15,20-21H,3-5,8H2,1-2H3,(H,19,22)/b18-10-/t13-,15+,17+/m1/s1
InChIKeyUWZUWLWVQGMCKJ-XELFTKGBSA-N
MW302.37 g/mol
LogP2.76
Rot. Bonds3

About (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 136829066) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID136829066
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccc(O)cc1O
InChIInChI=1S/C17H22N2O3/c1-10(12-7-6-11(20)9-14(12)21)18-19-16(22)15-13-5-3-4-8-17(13,15)2/h6-7,9,13,15,20-21H,3-5,8H2,1-2H3,(H,19,22)/b18-10-/t13-,15+,17+/m1/s1
InChIKeyUWZUWLWVQGMCKJ-XELFTKGBSA-N
XLogP2.76
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 136829066) is (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccc(O)cc1O.
What is the InChIKey of (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is UWZUWLWVQGMCKJ-XELFTKGBSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10(12-7-6-11(20)9-14(12)21)18-19-16(22)15-13-5-3-4-8-17(13,15)2/h6-7,9,13,15,20-21H,3-5,8H2,1-2H3,(H,19,22)/b18-10-/t13-,15+,17+/m1/s1.
What are the key properties of (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N-[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 136829066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).