9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile

C73H59N7O10 — CID 144558580

IUPAC9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccc(O)cc3C1=O)C2c1ccc(C#N)cc1.CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc3C1=O)C2c1cncnc1.CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cccnc3C1=O)C2c1ccccc1
InChIInChI=1S/C26H20N2O4.C24H20N2O3.C23H19N3O3/c1-26(2)10-18-21(19(30)11-26)20(14-5-3-13(12-27)4-6-14)22-23(28-18)25(32)17-9-15(29)7-8-16(17)24(22)31;1-24(2)11-15-18(16(27)12-24)17(13-7-4-3-5-8-13)19-21(26-15)23(29)20-14(22(19)28)9-6-10-25-20;1-23(2)7-15-18(16(27)8-23)17(12-9-24-11-25-10-12)19-20(26-15)22(29)14-6-4-3-5-13(14)21(19)28/h3-9,20,28-29H,10-11H2,1-2H3;3-10,17,26H,11-12H2,1-2H3;3-6,9-11,17,26H,7-8H2,1-2H3
InChIKeyNCSOTMVLOXRAEN-UHFFFAOYSA-N
MW1194.31 g/mol
LogP10.81
Rot. Bonds3

About 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile

9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile (PubChem CID 144558580) has the molecular formula C73H59N7O10 and a molecular weight of 1194.31 g/mol. Its IUPAC name is 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile.

Molecular Properties

Compound Name9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile
PubChem CID144558580
Molecular FormulaC73H59N7O10
Molecular Weight1194.31 g/mol
Exact Mass1193.43
IUPAC Name9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccc(O)cc3C1=O)C2c1ccc(C#N)cc1.CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc3C1=O)C2c1cncnc1.CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cccnc3C1=O)C2c1ccccc1
InChIInChI=1S/C26H20N2O4.C24H20N2O3.C23H19N3O3/c1-26(2)10-18-21(19(30)11-26)20(14-5-3-13(12-27)4-6-14)22-23(28-18)25(32)17-9-15(29)7-8-16(17)24(22)31;1-24(2)11-15-18(16(27)12-24)17(13-7-4-3-5-8-13)19-21(26-15)23(29)20-14(22(19)28)9-6-10-25-20;1-23(2)7-15-18(16(27)8-23)17(12-9-24-11-25-10-12)19-20(26-15)22(29)14-6-4-3-5-13(14)21(19)28/h3-9,20,28-29H,10-11H2,1-2H3;3-10,17,26H,11-12H2,1-2H3;3-6,9-11,17,26H,7-8H2,1-2H3
InChIKeyNCSOTMVLOXRAEN-UHFFFAOYSA-N
XLogP10.81
TPSA272.41 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.31
LogP ≤ 510.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile with MolForge

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Related Compounds

4-(9-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile;12-phenyl-2,3,4,12-tetrahydrobenzo[b]xanthene-1,6,11-trione
CID 144558576
9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrimido[5,4-b]acridine-5,7,12-trione
CID 72949924
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid
CID 144558558
10-(4-chlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3430314
4-(3,3-dimethyl-1,6,11-trioxo-4,12-dihydro-2H-benzo[b]xanthen-12-yl)benzonitrile
CID 72949922
10-(3,4-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3696926
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
ethyl 4-(7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl)benzoate
CID 3788909
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 98216510
(4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile?
The IUPAC name of 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile (CID 144558580) is 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile.
What is the SMILES notation for 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile?
The canonical SMILES for 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccc(O)cc3C1=O)C2c1ccc(C#N)cc1.CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc3C1=O)C2c1cncnc1.CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3cccnc3C1=O)C2c1ccccc1.
What is the InChIKey of 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile?
The InChIKey is NCSOTMVLOXRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4.C24H20N2O3.C23H19N3O3/c1-26(2)10-18-21(19(30)11-26)20(14-5-3-13(12-27)4-6-14)22-23(28-18)25(32)17-9-15(29)7-8-16(17)24(22)31;1-24(2)11-15-18(16(27)12-24)17(13-7-4-3-5-8-13)19-21(26-15)23(29)20-14(22(19)28)9-6-10-25-20;1-23(2)7-15-18(16(27)8-23)17(12-9-24-11-25-10-12)19-20(26-15)22(29)14-6-4-3-5-13(14)21(19)28/h3-9,20,28-29H,10-11H2,1-2H3;3-10,17,26H,11-12H2,1-2H3;3-6,9-11,17,26H,7-8H2,1-2H3.
What are the key properties of 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile?
9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile has a molecular weight of 1194.31 g/mol, XLogP of 10.81, 3 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrido[3,2-b]acridine-5,7,12-trione;3,3-dimethyl-12-pyrimidin-5-yl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(8-hydroxy-3,3-dimethyl-1,6,11-trioxo-2,4,5,12-tetrahydrobenzo[b]acridin-12-yl)benzonitrile is sourced from PubChem (CID 144558580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).