isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone

C18H23N3O — CID 90380558

IUPACisoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
SMILESCC(C)NC1CCN(C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C18H23N3O/c1-13(2)20-16-7-9-21(10-8-16)18(22)17-11-14-5-3-4-6-15(14)12-19-17/h3-6,11-13,16,20H,7-10H2,1-2H3
InChIKeyXWJLMEIWFXMBKI-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.84
Rot. Bonds3

About isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone

isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone (PubChem CID 90380558) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
PubChem CID90380558
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Nameisoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
SMILESCC(C)NC1CCN(C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C18H23N3O/c1-13(2)20-16-7-9-21(10-8-16)18(22)17-11-14-5-3-4-6-15(14)12-19-17/h3-6,11-13,16,20H,7-10H2,1-2H3
InChIKeyXWJLMEIWFXMBKI-UHFFFAOYSA-N
XLogP2.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone (CID 90380558) is isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone is CC(C)NC1CCN(C(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone?
The InChIKey is XWJLMEIWFXMBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-13(2)20-16-7-9-21(10-8-16)18(22)17-11-14-5-3-4-6-15(14)12-19-17/h3-6,11-13,16,20H,7-10H2,1-2H3.
What are the key properties of isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone?
isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone has a molecular weight of 297.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 90380558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).