1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one

C20H21NO5 — CID 5281838

IUPAC1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one
SMILESCOc1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3n(C)c12
InChIInChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3
InChIKeyXUUGIWDILRFFER-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.33
Rot. Bonds3

About 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one

1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one (PubChem CID 5281838) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one.

Molecular Properties

Compound Name1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one
PubChem CID5281838
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one
SMILESCOc1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3n(C)c12
InChIInChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3
InChIKeyXUUGIWDILRFFER-UHFFFAOYSA-N
XLogP3.33
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one?
The IUPAC name of 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one (CID 5281838) is 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one.
What is the SMILES notation for 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one?
The canonical SMILES for 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one is COc1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3n(C)c12.
What is the InChIKey of 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one?
The InChIKey is XUUGIWDILRFFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3.
What are the key properties of 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one?
1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one has a molecular weight of 355.39 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one is sourced from PubChem (CID 5281838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).