[2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate

C33H27ClN2O4 — CID 175383331

IUPAC[2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1NC(=O)c1nc(Cl)c2cc(Cc3ccccc3)ccc2c1OCc1ccccc1
InChIInChI=1S/C33H27ClN2O4/c1-22(37)39-21-26-14-8-9-15-29(26)35-33(38)30-31(40-20-24-12-6-3-7-13-24)27-17-16-25(19-28(27)32(34)36-30)18-23-10-4-2-5-11-23/h2-17,19H,18,20-21H2,1H3,(H,35,38)
InChIKeyXEDNKHMCCWTUFZ-UHFFFAOYSA-N
MW551.04 g/mol
LogP7.37
Rot. Bonds9

About [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate

[2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate (PubChem CID 175383331) has the molecular formula C33H27ClN2O4 and a molecular weight of 551.04 g/mol. Its IUPAC name is [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate
PubChem CID175383331
Molecular FormulaC33H27ClN2O4
Molecular Weight551.04 g/mol
Exact Mass550.17
IUPAC Name[2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1NC(=O)c1nc(Cl)c2cc(Cc3ccccc3)ccc2c1OCc1ccccc1
InChIInChI=1S/C33H27ClN2O4/c1-22(37)39-21-26-14-8-9-15-29(26)35-33(38)30-31(40-20-24-12-6-3-7-13-24)27-17-16-25(19-28(27)32(34)36-30)18-23-10-4-2-5-11-23/h2-17,19H,18,20-21H2,1H3,(H,35,38)
InChIKeyXEDNKHMCCWTUFZ-UHFFFAOYSA-N
XLogP7.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylphenyl)isoquinoline-1-carboxamide
CID 60600275
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline
CID 174908068
[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
CID 57040180
1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 18698130
benzyl acetate
CID 8785
methyl (2S)-2-[(1-chloro-4-hydroxy-6-phenylmethoxyisoquinoline-3-carbonyl)amino]propanoate
CID 87120228
N-(2-ethylphenyl)-3-phenylmethoxybenzamide
CID 801132
methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate
CID 59509768
benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 66713180
benzyl acetate;carbamic acid
CID 159542161
benzyl acetate;molecular nitrogen
CID 174861862

Frequently Asked Questions

What is the IUPAC name of [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate?
The IUPAC name of [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate (CID 175383331) is [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate.
What is the SMILES notation for [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate?
The canonical SMILES for [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate is CC(=O)OCc1ccccc1NC(=O)c1nc(Cl)c2cc(Cc3ccccc3)ccc2c1OCc1ccccc1.
What is the InChIKey of [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate?
The InChIKey is XEDNKHMCCWTUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN2O4/c1-22(37)39-21-26-14-8-9-15-29(26)35-33(38)30-31(40-20-24-12-6-3-7-13-24)27-17-16-25(19-28(27)32(34)36-30)18-23-10-4-2-5-11-23/h2-17,19H,18,20-21H2,1H3,(H,35,38).
What are the key properties of [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate?
[2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate has a molecular weight of 551.04 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate is sourced from PubChem (CID 175383331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).