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

C25H23NO2 — CID 1068632

IUPAC(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(O)c1
InChIInChI=1S/C25H23NO2/c1-25(2)13-19-22-18-9-4-3-6-15(18)10-11-20(22)26-24(23(19)21(28)14-25)16-7-5-8-17(27)12-16/h3-12,24,26-27H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyXEJKBBJQAVCGCQ-DEOSSOPVSA-N
MW369.46 g/mol
LogP5.85
Rot. Bonds1

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

(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 1068632) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID1068632
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(O)c1
InChIInChI=1S/C25H23NO2/c1-25(2)13-19-22-18-9-4-3-6-15(18)10-11-20(22)26-24(23(19)21(28)14-25)16-7-5-8-17(27)12-16/h3-12,24,26-27H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyXEJKBBJQAVCGCQ-DEOSSOPVSA-N
XLogP5.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one with MolForge

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Related Compounds

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
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2833872
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653
5-(3-bromo-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695494
5-(3-chloro-4,5-dihydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 66695495
2,2-dimethyl-5-(4-propan-2-ylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2849205
(5R)-2,2-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 97037881
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2848940
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 1068632) is (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(O)c1.
What is the InChIKey of (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is XEJKBBJQAVCGCQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23NO2/c1-25(2)13-19-22-18-9-4-3-6-15(18)10-11-20(22)26-24(23(19)21(28)14-25)16-7-5-8-17(27)12-16/h3-12,24,26-27H,13-14H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 369.46 g/mol, XLogP of 5.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 1068632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).