17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

C27H29NO6 — CID 44509775

IUPAC17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)NC34CCCCC3C2c2ccccc2O4)c(OC)c1OC
InChIInChI=1S/C27H29NO6/c1-31-21-14-12-16(24(32-2)25(21)33-3)11-13-19(29)23-22-17-8-4-5-10-20(17)34-27(28-26(23)30)15-7-6-9-18(22)27/h4-5,8,10-14,18,22-23H,6-7,9,15H2,1-3H3,(H,28,30)/b13-11+
InChIKeyWQCRFCLGTXGPFY-ACCUITESSA-N
MW463.53 g/mol
LogP4.10
Rot. Bonds6

About 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (PubChem CID 44509775) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.

Molecular Properties

Compound Name17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
PubChem CID44509775
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESCOc1ccc(/C=C/C(=O)C2C(=O)NC34CCCCC3C2c2ccccc2O4)c(OC)c1OC
InChIInChI=1S/C27H29NO6/c1-31-21-14-12-16(24(32-2)25(21)33-3)11-13-19(29)23-22-17-8-4-5-10-20(17)34-27(28-26(23)30)15-7-6-9-18(22)27/h4-5,8,10-14,18,22-23H,6-7,9,15H2,1-3H3,(H,28,30)/b13-11+
InChIKeyWQCRFCLGTXGPFY-ACCUITESSA-N
XLogP4.10
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one with MolForge

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Related Compounds

(1R,9R,10S,17S)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
(1R,9R,10S,17S)-N-(2-methoxyphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 100888965
(1R,9R,10R,17S)-N-(3-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581055
(1R,9R,10R,18S)-N-(2-methoxyphenyl)-17-oxo-2-oxa-15-azatetracyclo[7.5.4.01,10.03,8]octadeca-3,5,7-triene-18-carboxamide
CID 124773060
(1R,9R,10R,17S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581051
(1S,9R,10S,17S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 6557552
(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 54735530
(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 100872960
(E)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 30400382
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 4100311
17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 4096279

Frequently Asked Questions

What is the IUPAC name of 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The IUPAC name of 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (CID 44509775) is 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.
What is the SMILES notation for 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The canonical SMILES for 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is COc1ccc(/C=C/C(=O)C2C(=O)NC34CCCCC3C2c2ccccc2O4)c(OC)c1OC.
What is the InChIKey of 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The InChIKey is WQCRFCLGTXGPFY-ACCUITESSA-N. The full InChI is InChI=1S/C27H29NO6/c1-31-21-14-12-16(24(32-2)25(21)33-3)11-13-19(29)23-22-17-8-4-5-10-20(17)34-27(28-26(23)30)15-7-6-9-18(22)27/h4-5,8,10-14,18,22-23H,6-7,9,15H2,1-3H3,(H,28,30)/b13-11+.
What are the key properties of 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one has a molecular weight of 463.53 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is sourced from PubChem (CID 44509775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).