2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H29N3O4 — CID 59396550

IUPAC2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CNCC(O)c1cccc(OC)n1)CC2
InChIInChI=1S/C26H29N3O4/c1-32-20-12-11-18-13-14-29(26(21(18)15-20)19-7-4-3-5-8-19)25(31)17-27-16-23(30)22-9-6-10-24(28-22)33-2/h3-12,15,23,26-27,30H,13-14,16-17H2,1-2H3/t23?,26-/m0/s1
InChIKeyTTZMWTBPTQTUEU-NASUQTAISA-N
MW447.54 g/mol
LogP2.90
Rot. Bonds8

About 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 59396550) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID59396550
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CNCC(O)c1cccc(OC)n1)CC2
InChIInChI=1S/C26H29N3O4/c1-32-20-12-11-18-13-14-29(26(21(18)15-20)19-7-4-3-5-8-19)25(31)17-27-16-23(30)22-9-6-10-24(28-22)33-2/h3-12,15,23,26-27,30H,13-14,16-17H2,1-2H3/t23?,26-/m0/s1
InChIKeyTTZMWTBPTQTUEU-NASUQTAISA-N
XLogP2.90
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
2-[[(2R)-2-hydroxypropyl]amino]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396479
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592
1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396445
1-[(1S)-1-cyclohexyl-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396280
N-(4-methoxyphenyl)-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1,3-thiazole-4-carboxamide
CID 42859812
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396673
2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-propan-2-ylpropanamide
CID 42859794
N-(2-methylpropyl)-2-[[(1R)-1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93333975
(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334108
N-(2-methoxyethyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 46057454

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 59396550) is 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CNCC(O)c1cccc(OC)n1)CC2.
What is the InChIKey of 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is TTZMWTBPTQTUEU-NASUQTAISA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-20-12-11-18-13-14-29(26(21(18)15-20)19-7-4-3-5-8-19)25(31)17-27-16-23(30)22-9-6-10-24(28-22)33-2/h3-12,15,23,26-27,30H,13-14,16-17H2,1-2H3/t23?,26-/m0/s1.
What are the key properties of 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 447.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]-1-[(1S)-7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 59396550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).