2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone

C21H26N2O4 — CID 95269578

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC[C@H](C2OCCO2)C1
InChIInChI=1S/C21H26N2O4/c1-15(24)23-10-8-16-5-2-3-7-18(16)19(23)13-20(25)22-9-4-6-17(14-22)21-26-11-12-27-21/h2-3,5,7-8,10,17,19,21H,4,6,9,11-14H2,1H3/t17-,19-/m0/s1
InChIKeyLDKFNFREDYSERN-HKUYNNGSSA-N
MW370.45 g/mol
LogP2.56
Rot. Bonds3

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone (PubChem CID 95269578) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
PubChem CID95269578
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC[C@H](C2OCCO2)C1
InChIInChI=1S/C21H26N2O4/c1-15(24)23-10-8-16-5-2-3-7-18(16)19(23)13-20(25)22-9-4-6-17(14-22)21-26-11-12-27-21/h2-3,5,7-8,10,17,19,21H,4,6,9,11-14H2,1H3/t17-,19-/m0/s1
InChIKeyLDKFNFREDYSERN-HKUYNNGSSA-N
XLogP2.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone (CID 95269578) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N1CCC[C@H](C2OCCO2)C1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
The InChIKey is LDKFNFREDYSERN-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-15(24)23-10-8-16-5-2-3-7-18(16)19(23)13-20(25)22-9-4-6-17(14-22)21-26-11-12-27-21/h2-3,5,7-8,10,17,19,21H,4,6,9,11-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone has a molecular weight of 370.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 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]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 95269578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).