3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one

C25H25N3O2 — CID 118003973

IUPAC3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one
SMILESCOc1ccc(CNc2cccc3cc([C@H](C)N)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C25H25N3O2/c1-17(26)23-15-19-7-6-10-22(27-16-18-11-13-21(30-2)14-12-18)24(19)25(29)28(23)20-8-4-3-5-9-20/h3-15,17,27H,16,26H2,1-2H3/t17-/m0/s1
InChIKeyWMCKVLZTOYNVCG-KRWDZBQOSA-N
MW399.49 g/mol
LogP4.63
Rot. Bonds6

About 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one (PubChem CID 118003973) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one
PubChem CID118003973
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one
SMILESCOc1ccc(CNc2cccc3cc([C@H](C)N)n(-c4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C25H25N3O2/c1-17(26)23-15-19-7-6-10-22(27-16-18-11-13-21(30-2)14-12-18)24(19)25(29)28(23)20-8-4-3-5-9-20/h3-15,17,27H,16,26H2,1-2H3/t17-/m0/s1
InChIKeyWMCKVLZTOYNVCG-KRWDZBQOSA-N
XLogP4.63
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 118003868
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
7-[(4-methoxyphenyl)methylamino]-1-phenylpyrimido[4,5-d]pyrimidin-2-one
CID 141021252
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823
2-[(4-methoxyphenyl)methylamino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 69378637
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276040
2-anilino-7-[(4-methoxyphenyl)methylamino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one
CID 10226621
3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 126716265
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
2-anilino-7-[(4-methoxyphenyl)methylamino]-5-methyl-1-phenyl-1,8-naphthyridin-4-one;molecular hydrogen
CID 142224853
8-ethyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 144620577

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one (CID 118003973) is 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one is COc1ccc(CNc2cccc3cc([C@H](C)N)n(-c4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one?
The InChIKey is WMCKVLZTOYNVCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-17(26)23-15-19-7-6-10-22(27-16-18-11-13-21(30-2)14-12-18)24(19)25(29)28(23)20-8-4-3-5-9-20/h3-15,17,27H,16,26H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one has a molecular weight of 399.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 118003973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).