(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C23H26N2O2 — CID 126060333

IUPAC(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H26N2O2/c1-23-13-6-5-12-20(23)21(23)22(26)25-24-15-18-10-7-11-19(14-18)27-16-17-8-3-2-4-9-17/h2-4,7-11,14-15,20-21H,5-6,12-13,16H2,1H3,(H,25,26)/b24-15-/t20-,21+,23+/m1/s1
InChIKeyDRQUAAIMRRKRNI-NFYVVFRUSA-N
MW362.47 g/mol
LogP4.54
Rot. Bonds6

About (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 126060333) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID126060333
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H26N2O2/c1-23-13-6-5-12-20(23)21(23)22(26)25-24-15-18-10-7-11-19(14-18)27-16-17-8-3-2-4-9-17/h2-4,7-11,14-15,20-21H,5-6,12-13,16H2,1H3,(H,25,26)/b24-15-/t20-,21+,23+/m1/s1
InChIKeyDRQUAAIMRRKRNI-NFYVVFRUSA-N
XLogP4.54
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,6R,7S)-N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 126050271
N-[(3-phenylmethoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 922326
(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)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763643
2-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753
N-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 91970177
(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
(1S,6S,7R)-N-[(Z)-[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763475
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 126060333) is (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is DRQUAAIMRRKRNI-NFYVVFRUSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-23-13-6-5-12-20(23)21(23)22(26)25-24-15-18-10-7-11-19(14-18)27-16-17-8-3-2-4-9-17/h2-4,7-11,14-15,20-21H,5-6,12-13,16H2,1H3,(H,25,26)/b24-15-/t20-,21+,23+/m1/s1.
What are the key properties of (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-1-methyl-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 126060333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).