(1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C22H32N2O3 — CID 7276312

IUPAC(1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)[C@@H]2[C@@H]3CCCC[C@]23C)c(OC(C)C)c1
InChIInChI=1S/C22H32N2O3/c1-14(2)26-17-10-9-16(19(12-17)27-15(3)4)13-23-24-21(25)20-18-8-6-7-11-22(18,20)5/h9-10,12-15,18,20H,6-8,11H2,1-5H3,(H,24,25)/b23-13-/t18-,20-,22-/m0/s1
InChIKeyOCNMBOYXZHIZMX-ZQWCWUKFSA-N
MW372.51 g/mol
LogP4.54
Rot. Bonds7

About (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 7276312) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID7276312
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)[C@@H]2[C@@H]3CCCC[C@]23C)c(OC(C)C)c1
InChIInChI=1S/C22H32N2O3/c1-14(2)26-17-10-9-16(19(12-17)27-15(3)4)13-23-24-21(25)20-18-8-6-7-11-22(18,20)5/h9-10,12-15,18,20H,6-8,11H2,1-5H3,(H,24,25)/b23-13-/t18-,20-,22-/m0/s1
InChIKeyOCNMBOYXZHIZMX-ZQWCWUKFSA-N
XLogP4.54
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-(2,4-dimethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 5403384
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 3849541
(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
(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,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(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
2-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 7276312) is (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is CC(C)Oc1ccc(/C=N\NC(=O)[C@@H]2[C@@H]3CCCC[C@]23C)c(OC(C)C)c1.
What is the InChIKey of (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is OCNMBOYXZHIZMX-ZQWCWUKFSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-14(2)26-17-10-9-16(19(12-17)27-15(3)4)13-23-24-21(25)20-18-8-6-7-11-22(18,20)5/h9-10,12-15,18,20H,6-8,11H2,1-5H3,(H,24,25)/b23-13-/t18-,20-,22-/m0/s1.
What are the key properties of (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 7276312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).