(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C26H25NO3 — CID 1041917

IUPAC(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1O
InChIInChI=1S/C26H25NO3/c1-26(2)13-18-22-16-8-5-4-7-15(16)11-12-19(22)27-24(23(18)20(28)14-26)17-9-6-10-21(30-3)25(17)29/h4-12,24,27,29H,13-14H2,1-3H3/t24-/m1/s1
InChIKeyRAJHMIGRLMUIIW-XMMPIXPASA-N
MW399.49 g/mol
LogP5.86
Rot. Bonds2

About (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 1041917) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID1041917
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCOc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1O
InChIInChI=1S/C26H25NO3/c1-26(2)13-18-22-16-8-5-4-7-15(16)11-12-19(22)27-24(23(18)20(28)14-26)17-9-6-10-21(30-3)25(17)29/h4-12,24,27,29H,13-14H2,1-3H3/t24-/m1/s1
InChIKeyRAJHMIGRLMUIIW-XMMPIXPASA-N
XLogP5.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(2,3-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1049968
5-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 56973433
5-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 3112013
(5S)-2,2-dimethyl-5-(2-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1235269
[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] acetate
CID 1079452
5-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2844473
(5S)-5-(3-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1068632
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
8-(2-methoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 2932083
5-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 2917414
[4-[(5S)-2,2-dimethyl-4-oxo-1,3,5,6-tetrahydrobenzo[a]phenanthridin-5-yl]-2-methoxyphenyl] naphthalene-1-sulfonate
CID 7083783
(5S)-2,2-dimethyl-5-(4-methylphenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1271653

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 1041917) is (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1O.
What is the InChIKey of (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is RAJHMIGRLMUIIW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25NO3/c1-26(2)13-18-22-16-8-5-4-7-15(16)11-12-19(22)27-24(23(18)20(28)14-26)17-9-6-10-21(30-3)25(17)29/h4-12,24,27,29H,13-14H2,1-3H3/t24-/m1/s1.
What are the key properties of (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 399.49 g/mol, XLogP of 5.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 1041917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).