11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C22H23NO4 — CID 58779473

IUPAC11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCOc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)c(OC)c1
InChIInChI=1S/C22H23NO4/c1-26-12-5-6-15(16(8-12)27-2)23-21(24)19-13-9-14(20(19)22(23)25)18-11-4-3-10(7-11)17(13)18/h3-6,8,10-11,13-14,17-20H,7,9H2,1-2H3
InChIKeyBBIYHICSQXZSEC-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.90
Rot. Bonds3

About 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 58779473) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID58779473
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCOc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)c(OC)c1
InChIInChI=1S/C22H23NO4/c1-26-12-5-6-15(16(8-12)27-2)23-21(24)19-13-9-14(20(19)22(23)25)18-11-4-3-10(7-11)17(13)18/h3-6,8,10-11,13-14,17-20H,7,9H2,1-2H3
InChIKeyBBIYHICSQXZSEC-UHFFFAOYSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
(1R,2S,6R,7R)-4-[4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98347742
(1S,2S,6S,7S)-4-(2,4-dimethoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98154970
8,9-dibromo-4-[4-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 5078006
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[4-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124772580
(1R,2S,6S,7R)-4-(5-bromo-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124538111
11-(4-methylphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 58445538
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
(1S,2S,6S,7R)-4-(4-chloro-2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541716
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
(1S,2S,6R,7S)-4-(5-chloro-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309455

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 58779473) is 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is COc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C3C=CC(C3)C42)c(OC)c1.
What is the InChIKey of 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is BBIYHICSQXZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-12-5-6-15(16(8-12)27-2)23-21(24)19-13-9-14(20(19)22(23)25)18-11-4-3-10(7-11)17(13)18/h3-6,8,10-11,13-14,17-20H,7,9H2,1-2H3.
What are the key properties of 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 365.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dimethoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 58779473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).