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

C37H34N2O4 — CID 137346460

IUPAC12-[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
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1OCc1cc(-c2ccc(C)cc2)on1
InChIInChI=1S/C37H34N2O4/c1-22-9-11-24(12-10-22)32-18-26(39-43-32)21-42-31-16-14-25(17-33(31)41-4)34-35-27-8-6-5-7-23(27)13-15-28(35)38-29-19-37(2,3)20-30(40)36(29)34/h5-18,34,38H,19-21H2,1-4H3
InChIKeyVKICUWJOXUHKTI-UHFFFAOYSA-N
MW570.69 g/mol
LogP8.59
Rot. Bonds6

About 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

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 (PubChem CID 137346460) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID137346460
Molecular FormulaC37H34N2O4
Molecular Weight570.69 g/mol
Exact Mass570.25
IUPAC Name12-[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
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1OCc1cc(-c2ccc(C)cc2)on1
InChIInChI=1S/C37H34N2O4/c1-22-9-11-24(12-10-22)32-18-26(39-43-32)21-42-31-16-14-25(17-33(31)41-4)34-35-27-8-6-5-7-23(27)13-15-28(35)38-29-19-37(2,3)20-30(40)36(29)34/h5-18,34,38H,19-21H2,1-4H3
InChIKeyVKICUWJOXUHKTI-UHFFFAOYSA-N
XLogP8.59
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
12-[4-(hydroxymethylperoxymethyl)-3-methoxyphenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269526
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
(12R)-12-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 25362085
12-[4-(hydroxymethyl)phenyl]-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 177269525
9-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 2884797
(4S)-4-(4-hydroxy-3-methoxyphenyl)-3,7,7-trimethyl-4,6,8,9-tetrahydro-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135904121
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
(6R)-6-(3,4-dimethoxyphenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1038659
5-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3,6,12c-tetrahydrobenzo[a]phenanthridin-4-one
CID 16761330
5-(3-methoxy-4-phenylmethoxyphenyl)-8,8-dimethyl-2-(2-methylpropylsulfanyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712429
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135833491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1OCc1cc(-c2ccc(C)cc2)on1.
What is the InChIKey of 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?
The InChIKey is VKICUWJOXUHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O4/c1-22-9-11-24(12-10-22)32-18-26(39-43-32)21-42-31-16-14-25(17-33(31)41-4)34-35-27-8-6-5-7-23(27)13-15-28(35)38-29-19-37(2,3)20-30(40)36(29)34/h5-18,34,38H,19-21H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 570.69 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137346460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).