(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one

C26H26N2O3 — CID 1142161

IUPAC(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
SMILESCOc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C26H26N2O3/c1-26(2)13-18-23-16-6-5-11-27-19(16)9-10-20(23)28-25(24(18)21(29)14-26)17-8-7-15(30-3)12-22(17)31-4/h5-12,25,28H,13-14H2,1-4H3/t25-/m0/s1
InChIKeyCQJHVPBEDACSGY-VWLOTQADSA-N
MW414.51 g/mol
LogP5.56
Rot. Bonds3

About (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one

(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one (PubChem CID 1142161) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one.

Molecular Properties

Compound Name(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
PubChem CID1142161
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
SMILESCOc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C26H26N2O3/c1-26(2)13-18-23-16-6-5-11-27-19(16)9-10-20(23)28-25(24(18)21(29)14-26)17-8-7-15(30-3)12-22(17)31-4/h5-12,25,28H,13-14H2,1-4H3/t25-/m0/s1
InChIKeyCQJHVPBEDACSGY-VWLOTQADSA-N
XLogP5.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one with MolForge

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Related Compounds

8-(2-methoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 2932083
(8R)-8-(2,4-dimethoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1129925
[4-(11,11-dimethyl-9-oxo-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-8-yl)-2-methoxyphenyl] octanoate
CID 4008965
(5S)-5-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1049968
(8R)-8-(4-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1142176
5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3112013
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
(8S)-8-(5-bromo-2-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41249008
(8R)-8-(4-hydroxy-3-methoxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 1076286
(8R,11R)-8-(5-bromo-2-methoxyphenyl)-11-phenyl-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 41222093
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The IUPAC name of (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one (CID 1142161) is (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one.
What is the SMILES notation for (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The canonical SMILES for (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one is COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)c(OC)c1.
What is the InChIKey of (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
The InChIKey is CQJHVPBEDACSGY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2)13-18-23-16-6-5-11-27-19(16)9-10-20(23)28-25(24(18)21(29)14-26)17-8-7-15(30-3)12-22(17)31-4/h5-12,25,28H,13-14H2,1-4H3/t25-/m0/s1.
What are the key properties of (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one?
(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one has a molecular weight of 414.51 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one is sourced from PubChem (CID 1142161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).