1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one

C22H29N3O2 — CID 58459027

IUPAC1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one
SMILESO=C(CCN1CCCC1)Cc1cc2cc(OC3CCNCC3)ccc2cn1
InChIInChI=1S/C22H29N3O2/c26-20(7-12-25-10-1-2-11-25)15-19-13-18-14-22(4-3-17(18)16-24-19)27-21-5-8-23-9-6-21/h3-4,13-14,16,21,23H,1-2,5-12,15H2
InChIKeyNLGQPAHVLHTUFT-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.96
Rot. Bonds7

About 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one

1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one (PubChem CID 58459027) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one
PubChem CID58459027
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one
SMILESO=C(CCN1CCCC1)Cc1cc2cc(OC3CCNCC3)ccc2cn1
InChIInChI=1S/C22H29N3O2/c26-20(7-12-25-10-1-2-11-25)15-19-13-18-14-22(4-3-17(18)16-24-19)27-21-5-8-23-9-6-21/h3-4,13-14,16,21,23H,1-2,5-12,15H2
InChIKeyNLGQPAHVLHTUFT-UHFFFAOYSA-N
XLogP2.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one (CID 58459027) is 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one is O=C(CCN1CCCC1)Cc1cc2cc(OC3CCNCC3)ccc2cn1.
What is the InChIKey of 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one?
The InChIKey is NLGQPAHVLHTUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c26-20(7-12-25-10-1-2-11-25)15-19-13-18-14-22(4-3-17(18)16-24-19)27-21-5-8-23-9-6-21/h3-4,13-14,16,21,23H,1-2,5-12,15H2.
What are the key properties of 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one?
1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one has a molecular weight of 367.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-piperidin-4-yloxyisoquinolin-3-yl)-4-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 58459027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).