N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide

C30H25N3O2 — CID 69448715

IUPACN-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc3c(-c4cccc(OCc5ccccc5)c4)cccc23)c1
InChIInChI=1S/C30H25N3O2/c1-21(34)32-24-11-6-12-25(19-24)33-30-29-15-7-14-27(28(29)16-17-31-30)23-10-5-13-26(18-23)35-20-22-8-3-2-4-9-22/h2-19H,20H2,1H3,(H,31,33)(H,32,34)
InChIKeyAMCUQHAVWKIFEH-UHFFFAOYSA-N
MW459.55 g/mol
LogP7.18
Rot. Bonds7

About N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide

N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide (PubChem CID 69448715) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide
PubChem CID69448715
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC NameN-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nccc3c(-c4cccc(OCc5ccccc5)c4)cccc23)c1
InChIInChI=1S/C30H25N3O2/c1-21(34)32-24-11-6-12-25(19-24)33-30-29-15-7-14-27(28(29)16-17-31-30)23-10-5-13-26(18-23)35-20-22-8-3-2-4-9-22/h2-19H,20H2,1H3,(H,31,33)(H,32,34)
InChIKeyAMCUQHAVWKIFEH-UHFFFAOYSA-N
XLogP7.18
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[5-(3-hydroxyphenyl)isoquinolin-1-yl]amino]phenyl]urea
CID 11280149
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665
1-[4-(3-phenylmethoxyanilino)phenyl]ethanone
CID 174285774
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
N-[3-[[3-(hydroxymethyl)-2-pyridinyl]amino]phenyl]acetamide
CID 82089213
3-(3-phenylmethoxyphenyl)-2-propan-2-ylpyridine
CID 71204410
2-amino-4-methyl-N-(3-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 174625351
2-[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]acetic acid
CID 66913937
N-[3-[(4-anilinoquinazolin-2-yl)amino]phenyl]acetamide
CID 71690531
6-methyl-4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 171390969
[4-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 91451089

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide (CID 69448715) is N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nccc3c(-c4cccc(OCc5ccccc5)c4)cccc23)c1.
What is the InChIKey of N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide?
The InChIKey is AMCUQHAVWKIFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-21(34)32-24-11-6-12-25(19-24)33-30-29-15-7-14-27(28(29)16-17-31-30)23-10-5-13-26(18-23)35-20-22-8-3-2-4-9-22/h2-19H,20H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide?
N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide has a molecular weight of 459.55 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-phenylmethoxyphenyl)isoquinolin-1-yl]amino]phenyl]acetamide is sourced from PubChem (CID 69448715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).