2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide

C23H27N3O3 — CID 51925291

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@H](c1ccco1)N1CCCC1
InChIInChI=1S/C23H27N3O3/c1-17(27)26-13-10-18-7-2-3-8-19(18)20(26)15-23(28)24-16-21(22-9-6-14-29-22)25-11-4-5-12-25/h2-3,6-10,13-14,20-21H,4-5,11-12,15-16H2,1H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyJIBZWKSAHVKNKR-LEWJYISDSA-N
MW393.49 g/mol
LogP3.50
Rot. Bonds6

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 51925291) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID51925291
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@H](c1ccco1)N1CCCC1
InChIInChI=1S/C23H27N3O3/c1-17(27)26-13-10-18-7-2-3-8-19(18)20(26)15-23(28)24-16-21(22-9-6-14-29-22)25-11-4-5-12-25/h2-3,6-10,13-14,20-21H,4-5,11-12,15-16H2,1H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyJIBZWKSAHVKNKR-LEWJYISDSA-N
XLogP3.50
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 60636600
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 93157841
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
3-acetamido-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 110353373
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(4-methylphenyl)acetamide
CID 41099008
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 51238652
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]butanamide
CID 112503325
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-phenylpentanamide
CID 110312900
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 52985069
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide (CID 51925291) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@H](c1ccco1)N1CCCC1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is JIBZWKSAHVKNKR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-17(27)26-13-10-18-7-2-3-8-19(18)20(26)15-23(28)24-16-21(22-9-6-14-29-22)25-11-4-5-12-25/h2-3,6-10,13-14,20-21H,4-5,11-12,15-16H2,1H3,(H,24,28)/t20-,21+/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 393.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 51925291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).