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

C24H25N3O2 — CID 124763475

IUPAC(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C24H25N3O2/c1-24-13-5-4-8-21(24)22(24)23(28)27-26-15-17-9-11-20(12-10-17)29-16-19-7-3-2-6-18(19)14-25/h2-3,6-7,9-12,15,21-22H,4-5,8,13,16H2,1H3,(H,27,28)/b26-15-/t21-,22-,24-/m0/s1
InChIKeyOBLCOJWRFYHRFV-MLLPKDJPSA-N
MW387.48 g/mol
LogP4.41
Rot. Bonds6

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

(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 124763475) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID124763475
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C24H25N3O2/c1-24-13-5-4-8-21(24)22(24)23(28)27-26-15-17-9-11-20(12-10-17)29-16-19-7-3-2-6-18(19)14-25/h2-3,6-7,9-12,15,21-22H,4-5,8,13,16H2,1H3,(H,27,28)/b26-15-/t21-,22-,24-/m0/s1
InChIKeyOBLCOJWRFYHRFV-MLLPKDJPSA-N
XLogP4.41
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.41
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)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763643
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
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 126060333
(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
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
(1S,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 126050271

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 124763475) is (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is OBLCOJWRFYHRFV-MLLPKDJPSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-24-13-5-4-8-21(24)22(24)23(28)27-26-15-17-9-11-20(12-10-17)29-16-19-7-3-2-6-18(19)14-25/h2-3,6-7,9-12,15,21-22H,4-5,8,13,16H2,1H3,(H,27,28)/b26-15-/t21-,22-,24-/m0/s1.
What are the key properties of (1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 4.41, 6 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)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 124763475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).