(9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C30H30N2O3 — CID 171157008

IUPAC(9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC=CCN1C(=O)C(C(=O)N(Cc2ccccc2)Cc2ccccc2)C2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C30H30N2O3/c1-3-18-32-29(34)27(25-19-30(32,2)35-26-17-11-10-16-24(25)26)28(33)31(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h3-17,25,27H,1,18-21H2,2H3/t25?,27?,30-/m1/s1
InChIKeyVAFWBYSCBKSCKY-AEXFLSAISA-N
MW466.58 g/mol
LogP5.14
Rot. Bonds7

About (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 171157008) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID171157008
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name(9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC=CCN1C(=O)C(C(=O)N(Cc2ccccc2)Cc2ccccc2)C2C[C@@]1(C)Oc1ccccc12
InChIInChI=1S/C30H30N2O3/c1-3-18-32-29(34)27(25-19-30(32,2)35-26-17-11-10-16-24(25)26)28(33)31(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h3-17,25,27H,1,18-21H2,2H3/t25?,27?,30-/m1/s1
InChIKeyVAFWBYSCBKSCKY-AEXFLSAISA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

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Related Compounds

(1R,9S,12R)-10-(3-hydroxypropyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429223
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
(1R,9S,12S)-10-(2-methoxyethyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 7263628
(1R,9S,12R)-10-ethyl-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 7215950
(1R,9R,12S)-10-ethyl-9-methyl-11-oxo-N-[(1R)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 124719914
(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 51668874
(1R,9S,12R)-10-[2-(3-chlorophenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125432036
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6617370
(1R,9R,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429237
(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429736
(1R,9S,12R)-10-(2-hydroxyethyl)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 6574741

Frequently Asked Questions

What is the IUPAC name of (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 171157008) is (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is C=CCN1C(=O)C(C(=O)N(Cc2ccccc2)Cc2ccccc2)C2C[C@@]1(C)Oc1ccccc12.
What is the InChIKey of (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is VAFWBYSCBKSCKY-AEXFLSAISA-N. The full InChI is InChI=1S/C30H30N2O3/c1-3-18-32-29(34)27(25-19-30(32,2)35-26-17-11-10-16-24(25)26)28(33)31(20-22-12-6-4-7-13-22)21-23-14-8-5-9-15-23/h3-17,25,27H,1,18-21H2,2H3/t25?,27?,30-/m1/s1.
What are the key properties of (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-N,N-dibenzyl-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 171157008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).