ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone

C19H24N2O2 — CID 145399194

IUPACethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
SMILESCC.CC(=O)C1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C17H18N2O2.C2H6/c1-12(20)13-7-10-19(11-8-13)17(21)16-15-5-3-2-4-14(15)6-9-18-16;1-2/h2-6,9,13H,7-8,10-11H2,1H3;1-2H3
InChIKeyVKFLFWXSYAUMJV-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.70
Rot. Bonds2

About ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone

ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone (PubChem CID 145399194) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
PubChem CID145399194
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
SMILESCC.CC(=O)C1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C17H18N2O2.C2H6/c1-12(20)13-7-10-19(11-8-13)17(21)16-15-5-3-2-4-14(15)6-9-18-16;1-2/h2-6,9,13H,7-8,10-11H2,1H3;1-2H3
InChIKeyVKFLFWXSYAUMJV-UHFFFAOYSA-N
XLogP3.70
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
The IUPAC name of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone (CID 145399194) is ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone.
What is the SMILES notation for ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
The canonical SMILES for ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone is CC.CC(=O)C1CCN(C(=O)c2nccc3ccccc23)CC1.
What is the InChIKey of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
The InChIKey is VKFLFWXSYAUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.C2H6/c1-12(20)13-7-10-19(11-8-13)17(21)16-15-5-3-2-4-14(15)6-9-18-16;1-2/h2-6,9,13H,7-8,10-11H2,1H3;1-2H3.
What are the key properties of ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone?
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone has a molecular weight of 312.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 145399194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).