8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione

C19H23NO5 — CID 162932486

IUPAC8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione
SMILESCOc1ccc2c(c1OC)C13CCC(=O)C(=O)C1(CC2O)N(C)CC3
InChIInChI=1S/C19H23NO5/c1-20-9-8-18-7-6-12(21)17(23)19(18,20)10-13(22)11-4-5-14(24-2)16(25-3)15(11)18/h4-5,13,22H,6-10H2,1-3H3
InChIKeyVAARHLNSYYGKHW-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.38
Rot. Bonds2

About 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione

8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione (PubChem CID 162932486) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione.

Molecular Properties

Compound Name8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione
PubChem CID162932486
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione
SMILESCOc1ccc2c(c1OC)C13CCC(=O)C(=O)C1(CC2O)N(C)CC3
InChIInChI=1S/C19H23NO5/c1-20-9-8-18-7-6-12(21)17(23)19(18,20)10-13(22)11-4-5-14(24-2)16(25-3)15(11)18/h4-5,13,22H,6-10H2,1-3H3
InChIKeyVAARHLNSYYGKHW-UHFFFAOYSA-N
XLogP1.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,8-dihydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-11-one
CID 73026119
(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol
CID 163003612
(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one
CID 162981298
(1S,10R)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-13,16-dione
CID 163045311
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435
(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
CID 131632942
(1S,10S)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 22295986
[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate
CID 171361564
methyl (1R)-5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 124559713
methyl 5,6-dimethoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carboxylate
CID 11311593
3-(2-methoxyethyl)-2-(2,3,4-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3505404
1,2-dimethoxy-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-5-ol
CID 23730575

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione?
The IUPAC name of 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione (CID 162932486) is 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione.
What is the SMILES notation for 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione?
The canonical SMILES for 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione is COc1ccc2c(c1OC)C13CCC(=O)C(=O)C1(CC2O)N(C)CC3.
What is the InChIKey of 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione?
The InChIKey is VAARHLNSYYGKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-20-9-8-18-7-6-12(21)17(23)19(18,20)10-13(22)11-4-5-14(24-2)16(25-3)15(11)18/h4-5,13,22H,6-10H2,1-3H3.
What are the key properties of 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione?
8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione has a molecular weight of 345.40 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione is sourced from PubChem (CID 162932486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).