ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate

C29H35NO4 — CID 21324576

IUPACethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccc(C)cc2)CC2(C)C3Cc4ccc(OC)cc4C2(C)CC1N3C
InChIInChI=1S/C29H35NO4/c1-7-34-26(32)29(25(31)19-10-8-18(2)9-11-19)17-28(4)23-14-20-12-13-21(33-6)15-22(20)27(28,3)16-24(29)30(23)5/h8-13,15,23-24H,7,14,16-17H2,1-6H3
InChIKeyAXQWHLIDUAEKOW-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.73
Rot. Bonds5

About ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate

ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate (PubChem CID 21324576) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
PubChem CID21324576
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Nameethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccc(C)cc2)CC2(C)C3Cc4ccc(OC)cc4C2(C)CC1N3C
InChIInChI=1S/C29H35NO4/c1-7-34-26(32)29(25(31)19-10-8-18(2)9-11-19)17-28(4)23-14-20-12-13-21(33-6)15-22(20)27(28,3)16-24(29)30(23)5/h8-13,15,23-24H,7,14,16-17H2,1-6H3
InChIKeyAXQWHLIDUAEKOW-UHFFFAOYSA-N
XLogP4.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

[(1R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] benzoate
CID 44290600
Niosh/QD2168125
CID 14698185
(10,13-Dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) 2-fluorobenzoate
CID 90673774
(1S,9R,10R)-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 14698188
[(1R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] benzoate
CID 44290581
ethyl (12R)-17-(cyclopropylmethyl)-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
CID 44386186
ethyl (12R)-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
CID 44386307
ethyl (12S)-17-(cyclopropylmethyl)-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
CID 44386395
ethyl (12R)-17-(cyclobutylmethyl)-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
CID 44386938
ethyl (12S)-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
CID 44387105
1-[(10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-12-yl]pentan-1-one;hydrochloride
CID 45262716
(10,13-Dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate
CID 90673769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate (CID 21324576) is ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate is CCOC(=O)C1(C(=O)c2ccc(C)cc2)CC2(C)C3Cc4ccc(OC)cc4C2(C)CC1N3C.
What is the InChIKey of ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is AXQWHLIDUAEKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-7-34-26(32)29(25(31)19-10-8-18(2)9-11-19)17-28(4)23-14-20-12-13-21(33-6)15-22(20)27(28,3)16-24(29)30(23)5/h8-13,15,23-24H,7,14,16-17H2,1-6H3.
What are the key properties of ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate?
ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 461.60 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-1,10,14-trimethyl-12-(4-methylbenzoyl)-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 21324576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).