(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C26H25NO — CID 1235269

IUPAC(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H25NO/c1-16-8-4-6-10-18(16)25-24-20(14-26(2,3)15-22(24)28)23-19-11-7-5-9-17(19)12-13-21(23)27-25/h4-13,25,27H,14-15H2,1-3H3/t25-/m0/s1
InChIKeyFTVUKAMUGNWXQC-VWLOTQADSA-N
MW367.49 g/mol
LogP6.46
Rot. Bonds1

About (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 1235269) has the molecular formula C26H25NO and a molecular weight of 367.49 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID1235269
Molecular FormulaC26H25NO
Molecular Weight367.49 g/mol
Exact Mass367.19
IUPAC Name(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H25NO/c1-16-8-4-6-10-18(16)25-24-20(14-26(2,3)15-22(24)28)23-19-11-7-5-9-17(19)12-13-21(23)27-25/h4-13,25,27H,14-15H2,1-3H3/t25-/m0/s1
InChIKeyFTVUKAMUGNWXQC-VWLOTQADSA-N
XLogP6.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
5-[4-[4-(2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl)phenyl]phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3378842
(5S)-5-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1049968
(5S)-2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1016486
2,2-dimethyl-5-(5-methylfuran-2-yl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3107511
(5R)-2,2-dimethyl-5-thiophen-2-yl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1043521
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917
(5R)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352880
(5S)-5-(2-methylphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 1352878
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 1235269) is (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is Cc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is FTVUKAMUGNWXQC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25NO/c1-16-8-4-6-10-18(16)25-24-20(14-26(2,3)15-22(24)28)23-19-11-7-5-9-17(19)12-13-21(23)27-25/h4-13,25,27H,14-15H2,1-3H3/t25-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 367.49 g/mol, XLogP of 6.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 1235269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).