2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone

C25H29N5O2 — CID 153003597

IUPAC2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C25H29N5O2/c31-24(18-5-9-30(10-6-18)25(32)17-29-7-1-2-8-29)13-23-12-21-11-19(22-15-27-28-16-22)3-4-20(21)14-26-23/h3-4,11-12,14-16,18H,1-2,5-10,13,17H2,(H,27,28)
InChIKeyUYQGJPYAZJOSMW-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.07
Rot. Bonds6

About 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone

2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone (PubChem CID 153003597) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone
PubChem CID153003597
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone
SMILESO=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)CN2CCCC2)CC1
InChIInChI=1S/C25H29N5O2/c31-24(18-5-9-30(10-6-18)25(32)17-29-7-1-2-8-29)13-23-12-21-11-19(22-15-27-28-16-22)3-4-20(21)14-26-23/h3-4,11-12,14-16,18H,1-2,5-10,13,17H2,(H,27,28)
InChIKeyUYQGJPYAZJOSMW-UHFFFAOYSA-N
XLogP3.07
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone?
The IUPAC name of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone (CID 153003597) is 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone is O=C(Cc1cc2cc(-c3cn[nH]c3)ccc2cn1)C1CCN(C(=O)CN2CCCC2)CC1.
What is the InChIKey of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone?
The InChIKey is UYQGJPYAZJOSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c31-24(18-5-9-30(10-6-18)25(32)17-29-7-1-2-8-29)13-23-12-21-11-19(22-15-27-28-16-22)3-4-20(21)14-26-23/h3-4,11-12,14-16,18H,1-2,5-10,13,17H2,(H,27,28).
What are the key properties of 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone?
2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone has a molecular weight of 431.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 153003597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).