(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C16H20N2O2 — CID 136664067

IUPAC(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(O)cc1
InChIInChI=1S/C16H20N2O2/c1-16-9-3-2-4-13(16)14(16)15(20)18-17-10-11-5-7-12(19)8-6-11/h5-8,10,13-14,19H,2-4,9H2,1H3,(H,18,20)/b17-10-/t13-,14+,16-/m0/s1
InChIKeyDBDYIVALDDTKPD-ABJCYGQUSA-N
MW272.35 g/mol
LogP2.67
Rot. Bonds3

About (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 136664067) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID136664067
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(O)cc1
InChIInChI=1S/C16H20N2O2/c1-16-9-3-2-4-13(16)14(16)15(20)18-17-10-11-5-7-12(19)8-6-11/h5-8,10,13-14,19H,2-4,9H2,1H3,(H,18,20)/b17-10-/t13-,14+,16-/m0/s1
InChIKeyDBDYIVALDDTKPD-ABJCYGQUSA-N
XLogP2.67
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(1R,6R,7S)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11907641
(1S,6R,7S)-N-[(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 129437613
(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 6939810
2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 98078960
2-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
(1S,6S,7R)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763643
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
(1S,6R,7S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136856611

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 136664067) is (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(O)cc1.
What is the InChIKey of (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is DBDYIVALDDTKPD-ABJCYGQUSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16-9-3-2-4-13(16)14(16)15(20)18-17-10-11-5-7-12(19)8-6-11/h5-8,10,13-14,19H,2-4,9H2,1H3,(H,18,20)/b17-10-/t13-,14+,16-/m0/s1.
What are the key properties of (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 136664067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).