4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione

C20H17NO6 — CID 14892672

IUPAC4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione
SMILESCOc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(=C2)N(C)C(=O)C3=O
InChIInChI=1S/C20H17NO6/c1-21-12-9-10-5-7-14(25-3)19(26-4)17(10)27-18-13(24-2)8-6-11(15(12)18)16(22)20(21)23/h5-9H,1-4H3
InChIKeyVHOZUOQKJJREQS-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.97
Rot. Bonds3

About 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione

4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione (PubChem CID 14892672) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione.

Molecular Properties

Compound Name4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione
PubChem CID14892672
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione
SMILESCOc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(=C2)N(C)C(=O)C3=O
InChIInChI=1S/C20H17NO6/c1-21-12-9-10-5-7-14(25-3)19(26-4)17(10)27-18-13(24-2)8-6-11(15(12)18)16(22)20(21)23/h5-9H,1-4H3
InChIKeyVHOZUOQKJJREQS-UHFFFAOYSA-N
XLogP2.97
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione with MolForge

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Related Compounds

8-Oxopalmatine
CID 10926678
1-{7-Methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 9870370
1-{12-Oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 21363714
8-Oxopseudopalmatine
CID 392605
1-{4,6-Dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 24860365
1-{4,6-Dimethoxy-12-oxo-11,17-diazatetracyclo[11.3.1.0^{2,11}.0^{3,8}]heptadeca-3(8),4,6-trien-17-yl}-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
CID 24860373
(4-Phenylpiperidin-1-yl)(2,3,4-trimethoxyphenyl)methanone
CID 1508466
(4-methoxyphenyl)(7-methyl-3,4,9,10-tetrahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8(7H)-yl)methanone
CID 16405434
2-Benzyl-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11114030
6,7-Dimethoxy-2-methyl-1-oxo-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-isoquinoline-3-carboxylic acid methyl ester
CID 11812295
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentyloxy-3,4dihydro-2H-isoquinolin-1-one
CID 19363367
2-[(3,4-Dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one
CID 127034716

Frequently Asked Questions

What is the IUPAC name of 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione?
The IUPAC name of 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione (CID 14892672) is 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione.
What is the SMILES notation for 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione?
The canonical SMILES for 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione is COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(=C2)N(C)C(=O)C3=O.
What is the InChIKey of 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione?
The InChIKey is VHOZUOQKJJREQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-21-12-9-10-5-7-14(25-3)19(26-4)17(10)27-18-13(24-2)8-6-11(15(12)18)16(22)20(21)23/h5-9H,1-4H3.
What are the key properties of 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione?
4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione has a molecular weight of 367.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,9,14(18),15-heptaene-12,13-dione is sourced from PubChem (CID 14892672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).