(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

C26H26N2O2 — CID 1044528

IUPAC(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)cc1
InChIInChI=1S/C26H26N2O2/c1-4-30-17-9-7-16(8-10-17)23-24-18-6-5-13-27-19(18)11-12-20(24)28-21-14-26(2,3)15-22(29)25(21)23/h5-13,23,28H,4,14-15H2,1-3H3/t23-/m1/s1
InChIKeyNZYNUNRWZJPXAC-HSZRJFAPSA-N
MW398.51 g/mol
LogP5.83
Rot. Bonds3

About (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one

(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (PubChem CID 1044528) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.

Molecular Properties

Compound Name(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
PubChem CID1044528
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
SMILESCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)cc1
InChIInChI=1S/C26H26N2O2/c1-4-30-17-9-7-16(8-10-17)23-24-18-6-5-13-27-19(18)11-12-20(24)28-21-14-26(2,3)15-22(29)25(21)23/h5-13,23,28H,4,14-15H2,1-3H3/t23-/m1/s1
InChIKeyNZYNUNRWZJPXAC-HSZRJFAPSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one with MolForge

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Related Compounds

12-(6-bromo-3-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930926
(12S)-12-(3,4-dimethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1265819
(12S)-12-(2-chlorophenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 1283034
(12R)-12-(4-propoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 7123706
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
(12S)-9,9-dimethyl-12-thiophen-2-yl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 7480480
12-(5-chloro-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 145288371
12-(5-bromo-2-pyridinyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one
CID 140930889
11-(4-methylphenyl)-7,8,9,11-tetrahydrocyclopenta[b][4,7]phenanthrolin-10-one
CID 71518099
9,9-dimethyl-12-(4-methylphenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one;ethane
CID 169270874
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865

Frequently Asked Questions

What is the IUPAC name of (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The IUPAC name of (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one (CID 1044528) is (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one.
What is the SMILES notation for (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The canonical SMILES for (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ncccc4c32)cc1.
What is the InChIKey of (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
The InChIKey is NZYNUNRWZJPXAC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-4-30-17-9-7-16(8-10-17)23-24-18-6-5-13-27-19(18)11-12-20(24)28-21-14-26(2,3)15-22(29)25(21)23/h5-13,23,28H,4,14-15H2,1-3H3/t23-/m1/s1.
What are the key properties of (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one?
(12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one has a molecular weight of 398.51 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-(4-ethoxyphenyl)-9,9-dimethyl-7,8,10,12-tetrahydrobenzo[b][4,7]phenanthrolin-11-one is sourced from PubChem (CID 1044528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).