12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C24H27NO5 — CID 4096156

IUPAC12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCCCOc1ccc(C(=O)C2C(=O)NC3(C)CC2c2cccc(OC)c2O3)cc1
InChIInChI=1S/C24H27NO5/c1-4-5-13-29-16-11-9-15(10-12-16)21(26)20-18-14-24(2,25-23(20)27)30-22-17(18)7-6-8-19(22)28-3/h6-12,18,20H,4-5,13-14H2,1-3H3,(H,25,27)
InChIKeyIIAMPISSZHXXBI-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.09
Rot. Bonds7

About 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 4096156) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID4096156
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCCCOc1ccc(C(=O)C2C(=O)NC3(C)CC2c2cccc(OC)c2O3)cc1
InChIInChI=1S/C24H27NO5/c1-4-5-13-29-16-11-9-15(10-12-16)21(26)20-18-14-24(2,25-23(20)27)30-22-17(18)7-6-8-19(22)28-3/h6-12,18,20H,4-5,13-14H2,1-3H3,(H,25,27)
InChIKeyIIAMPISSZHXXBI-UHFFFAOYSA-N
XLogP4.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,9S)-12-acetyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7308235
methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
CID 98044866
(1R,9S)-12-acetyl-4-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6989626
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
(3,3-diphenyl-1,2-dihydroinden-1-yl)-(4-hexoxyphenyl)methanone
CID 24806344
3-(4-butoxybenzoyl)-8-methoxychromen-2-one
CID 53353118
6-(4-butoxybenzoyl)piperidin-2-one
CID 54128984
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460289
benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 25303950
(2,2-dimethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 107186902
(4-butoxyphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330603
6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 4154151

Frequently Asked Questions

What is the IUPAC name of 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 4096156) is 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCCCOc1ccc(C(=O)C2C(=O)NC3(C)CC2c2cccc(OC)c2O3)cc1.
What is the InChIKey of 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is IIAMPISSZHXXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-5-13-29-16-11-9-15(10-12-16)21(26)20-18-14-24(2,25-23(20)27)30-22-17(18)7-6-8-19(22)28-3/h6-12,18,20H,4-5,13-14H2,1-3H3,(H,25,27).
What are the key properties of 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 409.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-butoxybenzoyl)-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 4096156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).