(4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone

C26H22N6O — CID 166336220

IUPAC(4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone
SMILESO=C(c1cc(-c2cnc3[nH]ccc3c2)ccn1)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C26H22N6O/c33-26(23-14-18(5-7-28-23)21-13-19-6-8-29-25(19)30-16-21)32-11-9-31(10-12-32)24-17-27-15-20-3-1-2-4-22(20)24/h1-8,13-17H,9-12H2,(H,29,30)
InChIKeyDYZUIIJCHJYSEU-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.14
Rot. Bonds3

About (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone

(4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone (PubChem CID 166336220) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone
PubChem CID166336220
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name(4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone
SMILESO=C(c1cc(-c2cnc3[nH]ccc3c2)ccn1)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C26H22N6O/c33-26(23-14-18(5-7-28-23)21-13-19-6-8-29-25(19)30-16-21)32-11-9-31(10-12-32)24-17-27-15-20-3-1-2-4-22(20)24/h1-8,13-17H,9-12H2,(H,29,30)
InChIKeyDYZUIIJCHJYSEU-UHFFFAOYSA-N
XLogP4.14
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone?
The IUPAC name of (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone (CID 166336220) is (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone.
What is the SMILES notation for (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone?
The canonical SMILES for (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone is O=C(c1cc(-c2cnc3[nH]ccc3c2)ccn1)N1CCN(c2cncc3ccccc23)CC1.
What is the InChIKey of (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone?
The InChIKey is DYZUIIJCHJYSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c33-26(23-14-18(5-7-28-23)21-13-19-6-8-29-25(19)30-16-21)32-11-9-31(10-12-32)24-17-27-15-20-3-1-2-4-22(20)24/h1-8,13-17H,9-12H2,(H,29,30).
What are the key properties of (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone?
(4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone has a molecular weight of 434.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isoquinolin-4-ylpiperazin-1-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 166336220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).