12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

C28H29NO5 — CID 177269526

IUPAC12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1COOCO
InChIInChI=1S/C28H29NO5/c1-28(2)13-22-27(23(31)14-28)25(18-8-9-19(15-33-34-16-30)24(12-18)32-3)26-20-7-5-4-6-17(20)10-11-21(26)29-22/h4-12,25,29-30H,13-16H2,1-3H3
InChIKeyBXUPAKHVWUHOHY-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.45
Rot. Bonds6

About 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 177269526) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID177269526
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1COOCO
InChIInChI=1S/C28H29NO5/c1-28(2)13-22-27(23(31)14-28)25(18-8-9-19(15-33-34-16-30)24(12-18)32-3)26-20-7-5-4-6-17(20)10-11-21(26)29-22/h4-12,25,29-30H,13-16H2,1-3H3
InChIKeyBXUPAKHVWUHOHY-UHFFFAOYSA-N
XLogP5.45
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[4-(hydroxymethyl)phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269525
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
12-[3-methoxy-4-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 137346460
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate
CID 155490789
9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 2945972
(12R)-12-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 25362085
(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 40871248
7-(4-methoxyphenyl)-10,10-dimethyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 4261678
(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7084292
(12S)-12-(3-ethoxy-4-hydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7419120

Frequently Asked Questions

What is the IUPAC name of 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (CID 177269526) is 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1COOCO.
What is the InChIKey of 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is BXUPAKHVWUHOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-28(2)13-22-27(23(31)14-28)25(18-8-9-19(15-33-34-16-30)24(12-18)32-3)26-20-7-5-4-6-17(20)10-11-21(26)29-22/h4-12,25,29-30H,13-16H2,1-3H3.
What are the key properties of 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one has a molecular weight of 459.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 177269526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).