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

C22H20N2O3 — CID 155537204

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIInChI=1S/C22H20N2O3/c1-11-10-17(26)18(14-8-6-13(7-9-14)12(2)23)20-15-4-3-5-16(25)19(15)22(27)24-21(11)20/h3-10,12,25-26H,23H2,1-2H3,(H,24,27)/t12-/m1/s1
InChIKeySXMJKVATNLNCJY-GFCCVEGCSA-N
MW360.41 g/mol
LogP4.09
Rot. Bonds2

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

1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one (PubChem CID 155537204) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
PubChem CID155537204
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one
SMILESCc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(O)cccc12
InChIInChI=1S/C22H20N2O3/c1-11-10-17(26)18(14-8-6-13(7-9-14)12(2)23)20-15-4-3-5-16(25)19(15)22(27)24-21(11)20/h3-10,12,25-26H,23H2,1-2H3,(H,24,27)/t12-/m1/s1
InChIKeySXMJKVATNLNCJY-GFCCVEGCSA-N
XLogP4.09
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.09
H-Bond Donors ≤ 54
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-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one (CID 155537204) is 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one is Cc1cc(O)c(-c2ccc([C@@H](C)N)cc2)c2c1[nH]c(=O)c1c(O)cccc12.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
The InChIKey is SXMJKVATNLNCJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-11-10-17(26)18(14-8-6-13(7-9-14)12(2)23)20-15-4-3-5-16(25)19(15)22(27)24-21(11)20/h3-10,12,25-26H,23H2,1-2H3,(H,24,27)/t12-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one?
1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one has a molecular weight of 360.41 g/mol, XLogP of 4.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]phenyl]-2,7-dihydroxy-4-methyl-5H-phenanthridin-6-one is sourced from PubChem (CID 155537204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).