methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate

C29H29NO4 — CID 26314706

IUPACmethyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
SMILESCCOc1ccc([C@@H]2C3=C(Nc4ccc5ccccc5c42)[C@H](C(=O)OC)C(C)(C)CC3=O)cc1
InChIInChI=1S/C29H29NO4/c1-5-34-19-13-10-18(11-14-19)23-24-20-9-7-6-8-17(20)12-15-21(24)30-27-25(23)22(31)16-29(2,3)26(27)28(32)33-4/h6-15,23,26,30H,5,16H2,1-4H3/t23-,26+/m0/s1
InChIKeyLOBGOMNJUKKIQM-JYFHCDHNSA-N
MW455.55 g/mol
LogP5.84
Rot. Bonds4

About methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate

methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate (PubChem CID 26314706) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate.

Molecular Properties

Compound Namemethyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
PubChem CID26314706
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Namemethyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
SMILESCCOc1ccc([C@@H]2C3=C(Nc4ccc5ccccc5c42)[C@H](C(=O)OC)C(C)(C)CC3=O)cc1
InChIInChI=1S/C29H29NO4/c1-5-34-19-13-10-18(11-14-19)23-24-20-9-7-6-8-17(20)12-15-21(24)30-27-25(23)22(31)16-29(2,3)26(27)28(32)33-4/h6-15,23,26,30H,5,16H2,1-4H3/t23-,26+/m0/s1
InChIKeyLOBGOMNJUKKIQM-JYFHCDHNSA-N
XLogP5.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate with MolForge

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Related Compounds

methyl (8S,12R)-12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
CID 26314729
methyl 12-(3-ethoxy-4-propanoyloxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate
CID 5300268
(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1044528
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
(12S)-12-(3-ethoxy-4-hydroxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 7419120
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
2-[2-ethoxy-4-[(1R)-3-oxo-2,4-dihydro-1H-benzo[f]quinolin-1-yl]phenoxy]acetamide
CID 27279537
17-[4-(diethylamino)phenyl]-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 135393838
methyl 2-amino-4-(2-ethoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3158964
[2-ethoxy-4-[(9R,12R)-11-oxo-9-phenyl-8,9,10,12-tetrahydro-7H-benzo[a]acridin-12-yl]phenyl] propanoate
CID 26314725

Frequently Asked Questions

What is the IUPAC name of methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
The IUPAC name of methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate (CID 26314706) is methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate.
What is the SMILES notation for methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
The canonical SMILES for methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate is CCOc1ccc([C@@H]2C3=C(Nc4ccc5ccccc5c42)[C@H](C(=O)OC)C(C)(C)CC3=O)cc1.
What is the InChIKey of methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
The InChIKey is LOBGOMNJUKKIQM-JYFHCDHNSA-N. The full InChI is InChI=1S/C29H29NO4/c1-5-34-19-13-10-18(11-14-19)23-24-20-9-7-6-8-17(20)12-15-21(24)30-27-25(23)22(31)16-29(2,3)26(27)28(32)33-4/h6-15,23,26,30H,5,16H2,1-4H3/t23-,26+/m0/s1.
What are the key properties of methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate?
methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,12S)-12-(4-ethoxyphenyl)-9,9-dimethyl-11-oxo-7,8,10,12-tetrahydrobenzo[a]acridine-8-carboxylate is sourced from PubChem (CID 26314706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).