2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide

C26H34N4O3 — CID 164890408

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CN2CCc3ccccc3C2)cc(CN2CCCC(C)C2)c1O
InChIInChI=1S/C26H34N4O3/c1-19-6-5-10-29(15-19)17-23-12-20(13-24(33-2)26(23)32)14-27-28-25(31)18-30-11-9-21-7-3-4-8-22(21)16-30/h3-4,7-8,12-14,19,32H,5-6,9-11,15-18H2,1-2H3,(H,28,31)
InChIKeyPNSFFZNTDDBLGK-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.14
Rot. Bonds7

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide (PubChem CID 164890408) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide
PubChem CID164890408
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)CN2CCc3ccccc3C2)cc(CN2CCCC(C)C2)c1O
InChIInChI=1S/C26H34N4O3/c1-19-6-5-10-29(15-19)17-23-12-20(13-24(33-2)26(23)32)14-27-28-25(31)18-30-11-9-21-7-3-4-8-22(21)16-30/h3-4,7-8,12-14,19,32H,5-6,9-11,15-18H2,1-2H3,(H,28,31)
InChIKeyPNSFFZNTDDBLGK-UHFFFAOYSA-N
XLogP3.14
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]-2-(4-phenylpiperazin-1-yl)acetamide
CID 164890413
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 135538879
[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532134
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
N-[(2-methoxyphenyl)methyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903458
2-(2,4-dimethoxyphenyl)-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947426
2-(4-benzylpiperazin-1-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3846849
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6159492
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 135685437
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide (CID 164890408) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)CN2CCc3ccccc3C2)cc(CN2CCCC(C)C2)c1O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide?
The InChIKey is PNSFFZNTDDBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-19-6-5-10-29(15-19)17-23-12-20(13-24(33-2)26(23)32)14-27-28-25(31)18-30-11-9-21-7-3-4-8-22(21)16-30/h3-4,7-8,12-14,19,32H,5-6,9-11,15-18H2,1-2H3,(H,28,31).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide has a molecular weight of 450.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[4-hydroxy-3-methoxy-5-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 164890408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).