1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one

C25H26N2O3 — CID 155555907

IUPAC1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIInChI=1S/C25H26N2O3/c1-14-12-20(29)21(17-10-8-16(9-11-17)15(2)13-27(3)4)23-18-6-5-7-19(28)22(18)25(30)26-24(14)23/h5-12,15,28-29H,13H2,1-4H3,(H,26,30)/t15-/m0/s1
InChIKeyHEPJTTUECXQGQQ-HNNXBMFYSA-N
MW402.49 g/mol
LogP4.73
Rot. Bonds4

About 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one

1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one (PubChem CID 155555907) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
PubChem CID155555907
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIInChI=1S/C25H26N2O3/c1-14-12-20(29)21(17-10-8-16(9-11-17)15(2)13-27(3)4)23-18-6-5-7-19(28)22(18)25(30)26-24(14)23/h5-12,15,28-29H,13H2,1-4H3,(H,26,30)/t15-/m0/s1
InChIKeyHEPJTTUECXQGQQ-HNNXBMFYSA-N
XLogP4.73
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one (CID 155555907) is 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one is Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1c(O)cccc12.
What is the InChIKey of 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The InChIKey is HEPJTTUECXQGQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-14-12-20(29)21(17-10-8-16(9-11-17)15(2)13-27(3)4)23-18-6-5-7-19(28)22(18)25(30)26-24(14)23/h5-12,15,28-29H,13H2,1-4H3,(H,26,30)/t15-/m0/s1.
What are the key properties of 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one has a molecular weight of 402.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-(dimethylamino)propan-2-yl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one is sourced from PubChem (CID 155555907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).