(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C25H33N3O3 — CID 163318856

IUPAC(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCN(C)C1CCC(CNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccccc5)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C25H33N3O3/c1-27(2)19-10-8-17(9-11-19)14-26-23(29)21-20-12-13-25(31-20)16-28(24(30)22(21)25)15-18-6-4-3-5-7-18/h3-7,12-13,17,19-22H,8-11,14-16H2,1-2H3,(H,26,29)/t17?,19?,20-,21+,22-,25-/m1/s1
InChIKeyYBIALPUCDDAXQJ-PIOHDFBCSA-N
MW423.56 g/mol
LogP2.21
Rot. Bonds6

About (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 163318856) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID163318856
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCN(C)C1CCC(CNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccccc5)C(=O)[C@@H]24)O3)CC1
InChIInChI=1S/C25H33N3O3/c1-27(2)19-10-8-17(9-11-19)14-26-23(29)21-20-12-13-25(31-20)16-28(24(30)22(21)25)15-18-6-4-3-5-7-18/h3-7,12-13,17,19-22H,8-11,14-16H2,1-2H3,(H,26,29)/t17?,19?,20-,21+,22-,25-/m1/s1
InChIKeyYBIALPUCDDAXQJ-PIOHDFBCSA-N
XLogP2.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 163318856) is (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CN(C)C1CCC(CNC(=O)[C@H]2[C@H]3C=C[C@]4(CN(Cc5ccccc5)C(=O)[C@@H]24)O3)CC1.
What is the InChIKey of (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is YBIALPUCDDAXQJ-PIOHDFBCSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-27(2)19-10-8-17(9-11-19)14-26-23(29)21-20-12-13-25(31-20)16-28(24(30)22(21)25)15-18-6-4-3-5-7-18/h3-7,12-13,17,19-22H,8-11,14-16H2,1-2H3,(H,26,29)/t17?,19?,20-,21+,22-,25-/m1/s1.
What are the key properties of (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R)-3-benzyl-N-[[4-(dimethylamino)cyclohexyl]methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 163318856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).