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

C18H21N3O2 — CID 98085800

IUPAC(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccccc1OCC#N
InChIInChI=1S/C18H21N3O2/c1-18-9-5-4-7-14(18)16(18)17(22)21-20-12-13-6-2-3-8-15(13)23-11-10-19/h2-3,6,8,12,14,16H,4-5,7,9,11H2,1H3,(H,21,22)/b20-12-/t14-,16-,18+/m1/s1
InChIKeyXSAPIRZWPQVADU-VJTZPQPBSA-N
MW311.38 g/mol
LogP2.87
Rot. Bonds5

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

(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98085800) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98085800
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccccc1OCC#N
InChIInChI=1S/C18H21N3O2/c1-18-9-5-4-7-14(18)16(18)17(22)21-20-12-13-6-2-3-8-15(13)23-11-10-19/h2-3,6,8,12,14,16H,4-5,7,9,11H2,1H3,(H,21,22)/b20-12-/t14-,16-,18+/m1/s1
InChIKeyXSAPIRZWPQVADU-VJTZPQPBSA-N
XLogP2.87
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.87
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'}

Analyze (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,6S,7R)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 5403384
(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 126050744
(1S,6R,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98476259
(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763475
(1S,6S,7R)-N-[(Z)-[2,4-di(propan-2-yloxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 7276312
(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
(1R,6S,7S)-N-[(Z)-(3,5-dibromo-2-phenylmethoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98078736
(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,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

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 98085800) is (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccccc1OCC#N.
What is the InChIKey of (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is XSAPIRZWPQVADU-VJTZPQPBSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-18-9-5-4-7-14(18)16(18)17(22)21-20-12-13-6-2-3-8-15(13)23-11-10-19/h2-3,6,8,12,14,16H,4-5,7,9,11H2,1H3,(H,21,22)/b20-12-/t14-,16-,18+/m1/s1.
What are the key properties of (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98085800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).