4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one

C27H27N3O3 — CID 135885241

IUPAC4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
SMILESCOc1cccc(-n2c(O)c(/C=N/C[C@H](c3ccccc3)N(C)C)c3ccccc3c2=O)c1
InChIInChI=1S/C27H27N3O3/c1-29(2)25(19-10-5-4-6-11-19)18-28-17-24-22-14-7-8-15-23(22)26(31)30(27(24)32)20-12-9-13-21(16-20)33-3/h4-17,25,32H,18H2,1-3H3/b28-17+/t25-/m1/s1
InChIKeyKVHFIVZWGPWTQH-GLYRRZRCSA-N
MW441.53 g/mol
LogP4.43
Rot. Bonds7

About 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one

4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one (PubChem CID 135885241) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
PubChem CID135885241
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
SMILESCOc1cccc(-n2c(O)c(/C=N/C[C@H](c3ccccc3)N(C)C)c3ccccc3c2=O)c1
InChIInChI=1S/C27H27N3O3/c1-29(2)25(19-10-5-4-6-11-19)18-28-17-24-22-14-7-8-15-23(22)26(31)30(27(24)32)20-12-9-13-21(16-20)33-3/h4-17,25,32H,18H2,1-3H3/b28-17+/t25-/m1/s1
InChIKeyKVHFIVZWGPWTQH-GLYRRZRCSA-N
XLogP4.43
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 135931048
4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
CID 4898683
2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol
CID 135758010
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
CID 4890961
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
CID 135652937
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
2-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757942

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one (CID 135885241) is 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one is COc1cccc(-n2c(O)c(/C=N/C[C@H](c3ccccc3)N(C)C)c3ccccc3c2=O)c1.
What is the InChIKey of 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one?
The InChIKey is KVHFIVZWGPWTQH-GLYRRZRCSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-29(2)25(19-10-5-4-6-11-19)18-28-17-24-22-14-7-8-15-23(22)26(31)30(27(24)32)20-12-9-13-21(16-20)33-3/h4-17,25,32H,18H2,1-3H3/b28-17+/t25-/m1/s1.
What are the key properties of 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one?
4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one has a molecular weight of 441.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 135885241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).