[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate

C31H26N2O3 — CID 155490789

IUPAC[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1cccc(OC(=O)c2ccncc2)c1
InChIInChI=1S/C31H26N2O3/c1-31(2)17-25-29(26(34)18-31)27(28-23-9-4-3-6-19(23)10-11-24(28)33-25)21-7-5-8-22(16-21)36-30(35)20-12-14-32-15-13-20/h3-16,27,33H,17-18H2,1-2H3
InChIKeyYQJAXUYBAUHSAK-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.65
Rot. Bonds3

About [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate

[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate (PubChem CID 155490789) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate
PubChem CID155490789
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1cccc(OC(=O)c2ccncc2)c1
InChIInChI=1S/C31H26N2O3/c1-31(2)17-25-29(26(34)18-31)27(28-23-9-4-3-6-19(23)10-11-24(28)33-25)21-7-5-8-22(16-21)36-30(35)20-12-14-32-15-13-20/h3-16,27,33H,17-18H2,1-2H3
InChIKeyYQJAXUYBAUHSAK-UHFFFAOYSA-N
XLogP6.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate with MolForge

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Related Compounds

(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
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
[3-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] 4-chlorobenzoate
CID 3832852
9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 2945972
12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269526
(12S)-12-(5-bromothiophen-2-yl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 40871248
9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 4583101
9,9-dimethyl-12-[3-(trifluoromethyl)phenyl]-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930883
(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1044528
ethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3107302
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336

Frequently Asked Questions

What is the IUPAC name of [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate?
The IUPAC name of [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate (CID 155490789) is [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate?
The canonical SMILES for [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1cccc(OC(=O)c2ccncc2)c1.
What is the InChIKey of [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate?
The InChIKey is YQJAXUYBAUHSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-31(2)17-25-29(26(34)18-31)27(28-23-9-4-3-6-19(23)10-11-24(28)33-25)21-7-5-8-22(16-21)36-30(35)20-12-14-32-15-13-20/h3-16,27,33H,17-18H2,1-2H3.
What are the key properties of [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate?
[3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridin-12-yl)phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 155490789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).