2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide

C28H27N3O2 — CID 51936199

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H27N3O2/c1-20(32)31-17-15-22-9-4-5-11-24(22)27(31)18-28(33)29-25-12-6-7-13-26(25)30-16-14-21-8-2-3-10-23(21)19-30/h2-13,15,17,27H,14,16,18-19H2,1H3,(H,29,33)/t27-/m1/s1
InChIKeyVKVLYJOQWVFMPD-HHHXNRCGSA-N
MW437.54 g/mol
LogP5.15
Rot. Bonds4

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide (PubChem CID 51936199) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide
PubChem CID51936199
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1N1CCc2ccccc2C1
InChIInChI=1S/C28H27N3O2/c1-20(32)31-17-15-22-9-4-5-11-24(22)27(31)18-28(33)29-25-12-6-7-13-26(25)30-16-14-21-8-2-3-10-23(21)19-30/h2-13,15,17,27H,14,16,18-19H2,1H3,(H,29,33)/t27-/m1/s1
InChIKeyVKVLYJOQWVFMPD-HHHXNRCGSA-N
XLogP5.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 40939778
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2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34575276
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34575285
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212642
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 42924303
2-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195744
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9081455

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide (CID 51936199) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide?
The InChIKey is VKVLYJOQWVFMPD-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-20(32)31-17-15-22-9-4-5-11-24(22)27(31)18-28(33)29-25-12-6-7-13-26(25)30-16-14-21-8-2-3-10-23(21)19-30/h2-13,15,17,27H,14,16,18-19H2,1H3,(H,29,33)/t27-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide has a molecular weight of 437.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]acetamide is sourced from PubChem (CID 51936199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).