(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C23H28N2O2 — CID 126050744

IUPAC(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCCCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@]12C
InChIInChI=1S/C23H28N2O2/c1-3-14-27-20-12-11-16-8-4-5-9-17(16)18(20)15-24-25-22(26)21-19-10-6-7-13-23(19,21)2/h4-5,8-9,11-12,15,19,21H,3,6-7,10,13-14H2,1-2H3,(H,25,26)/b24-15-/t19-,21-,23-/m0/s1
InChIKeyBEYLVPBOPOVHQE-TZWRGEHKSA-N
MW364.49 g/mol
LogP4.91
Rot. Bonds6

About (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 126050744) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID126050744
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCCCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@]12C
InChIInChI=1S/C23H28N2O2/c1-3-14-27-20-12-11-16-8-4-5-9-17(16)18(20)15-24-25-22(26)21-19-10-6-7-13-23(19,21)2/h4-5,8-9,11-12,15,19,21H,3,6-7,10,13-14H2,1-2H3,(H,25,26)/b24-15-/t19-,21-,23-/m0/s1
InChIKeyBEYLVPBOPOVHQE-TZWRGEHKSA-N
XLogP4.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.91
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,7R)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98476259
(1S,6R,7S)-N-[(Z)-[2-(cyanomethoxy)phenyl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98085800
ethyl 2-[2-methyl-3-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]indol-1-yl]acetate
CID 98078976
N'-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]oxamide
CID 9120788
2-chloro-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]benzamide
CID 9016239
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
(1S,6R,7R)-1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7456517
2-(4-methoxyphenyl)-N-[(E)-(2-propoxynaphthalen-1-yl)methylideneamino]acetamide
CID 21370849
(1S,6R,7S)-N-[(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 129437613
(1S,6R,7S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98075300

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 126050744) is (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is CCCOc1ccc2ccccc2c1/C=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@]12C.
What is the InChIKey of (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is BEYLVPBOPOVHQE-TZWRGEHKSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-3-14-27-20-12-11-16-8-4-5-9-17(16)18(20)15-24-25-22(26)21-19-10-6-7-13-23(19,21)2/h4-5,8-9,11-12,15,19,21H,3,6-7,10,13-14H2,1-2H3,(H,25,26)/b24-15-/t19-,21-,23-/m0/s1.
What are the key properties of (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
(1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R)-1-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 126050744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).