12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one

C31H25NO4 — CID 2879074

IUPAC12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2C3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H25NO4/c1-34-22-10-6-18(7-11-22)21-14-25-31(26(33)15-21)29(20-9-13-27-28(16-20)36-17-35-27)30-23-5-3-2-4-19(23)8-12-24(30)32-25/h2-13,16,21,29,32H,14-15,17H2,1H3
InChIKeyJZTMANRDBQZJEA-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.54
Rot. Bonds3

About 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one

12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one (PubChem CID 2879074) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one.

Molecular Properties

Compound Name12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
PubChem CID2879074
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2C3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H25NO4/c1-34-22-10-6-18(7-11-22)21-14-25-31(26(33)15-21)29(20-9-13-27-28(16-20)36-17-35-27)30-23-5-3-2-4-19(23)8-12-24(30)32-25/h2-13,16,21,29,32H,14-15,17H2,1H3
InChIKeyJZTMANRDBQZJEA-UHFFFAOYSA-N
XLogP6.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9R,12R)-12-(3,4-dichlorophenyl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7084292
(6R,9S)-6-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983805
benzyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007712
(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 7419102
2-phenylethyl (4R,7R)-4-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359572
(6S,9S)-6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051061
methyl (4S,7R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098445
methyl (4R,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098448
6-(1,3-benzodioxol-5-yl)-9-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061982
[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
CID 26314725
(6R,9S)-9-(4-methoxyphenyl)-6-naphthalen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088344
benzyl (4S,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117587

Frequently Asked Questions

What is the IUPAC name of 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The IUPAC name of 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one (CID 2879074) is 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one.
What is the SMILES notation for 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The canonical SMILES for 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccc4ccccc4c2C3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
The InChIKey is JZTMANRDBQZJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c1-34-22-10-6-18(7-11-22)21-14-25-31(26(33)15-21)29(20-9-13-27-28(16-20)36-17-35-27)30-23-5-3-2-4-19(23)8-12-24(30)32-25/h2-13,16,21,29,32H,14-15,17H2,1H3.
What are the key properties of 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one?
12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one has a molecular weight of 475.54 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,3-benzodioxol-5-yl)-9-(4-methoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one is sourced from PubChem (CID 2879074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).