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

C23H22N2O2 — CID 155556653

IUPAC1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one
SMILESCOc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C23H22N2O2/c1-13-12-19(27-3)20(16-10-8-15(9-11-16)14(2)24)21-17-6-4-5-7-18(17)23(26)25-22(13)21/h4-12,14H,24H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyBWZKFGPGMOSNJU-CQSZACIVSA-N
MW358.44 g/mol
LogP4.69
Rot. Bonds3

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

1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one (PubChem CID 155556653) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one
PubChem CID155556653
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one
SMILESCOc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C23H22N2O2/c1-13-12-19(27-3)20(16-10-8-15(9-11-16)14(2)24)21-17-6-4-5-7-18(17)23(26)25-22(13)21/h4-12,14H,24H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyBWZKFGPGMOSNJU-CQSZACIVSA-N
XLogP4.69
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxy-4-methyl-5H-phenanthridin-6-one?
The IUPAC name of 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one (CID 155556653) is 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one.
What is the SMILES notation for 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one?
The canonical SMILES for 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one is COc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc([C@@H](C)N)cc1.
What is the InChIKey of 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one?
The InChIKey is BWZKFGPGMOSNJU-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-13-12-19(27-3)20(16-10-8-15(9-11-16)14(2)24)21-17-6-4-5-7-18(17)23(26)25-22(13)21/h4-12,14H,24H2,1-3H3,(H,25,26)/t14-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one?
1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one has a molecular weight of 358.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-aminoethyl]phenyl]-2-methoxy-4-methyl-5H-phenanthridin-6-one is sourced from PubChem (CID 155556653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).