N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide

C25H22N2O3 — CID 50785613

IUPACN-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide
SMILESCCOc1ccc(CNC(=O)c2nc(-c3ccccc3)c3ccccc3c2O)cc1
InChIInChI=1S/C25H22N2O3/c1-2-30-19-14-12-17(13-15-19)16-26-25(29)23-24(28)21-11-7-6-10-20(21)22(27-23)18-8-4-3-5-9-18/h3-15,28H,2,16H2,1H3,(H,26,29)
InChIKeyIOEAMKJLRUTAPI-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.94
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide

N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide (PubChem CID 50785613) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide
PubChem CID50785613
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC NameN-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide
SMILESCCOc1ccc(CNC(=O)c2nc(-c3ccccc3)c3ccccc3c2O)cc1
InChIInChI=1S/C25H22N2O3/c1-2-30-19-14-12-17(13-15-19)16-26-25(29)23-24(28)21-11-7-6-10-20(21)22(27-23)18-8-4-3-5-9-18/h3-15,28H,2,16H2,1H3,(H,26,29)
InChIKeyIOEAMKJLRUTAPI-UHFFFAOYSA-N
XLogP4.94
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774049
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
3-N,5-N-dibenzyl-4-(4-ethoxyphenyl)-1,2-oxazole-3,5-dicarboxamide
CID 35140199
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 86280638
N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
CID 115176377
1-N-benzyl-4-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109046738
N-benzyl-5-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 46083104
2-amino-N-[(4-ethoxyphenyl)methyl]pyridine-3-carboxamide
CID 53334708
[2-(benzylamino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 2462349
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
2-(4-ethoxyphenoxy)-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
CID 90546349

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide (CID 50785613) is N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide is CCOc1ccc(CNC(=O)c2nc(-c3ccccc3)c3ccccc3c2O)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide?
The InChIKey is IOEAMKJLRUTAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-30-19-14-12-17(13-15-19)16-26-25(29)23-24(28)21-11-7-6-10-20(21)22(27-23)18-8-4-3-5-9-18/h3-15,28H,2,16H2,1H3,(H,26,29).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide?
N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-4-hydroxy-1-phenylisoquinoline-3-carboxamide is sourced from PubChem (CID 50785613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).