[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone

C26H23N7O — CID 66599420

IUPAC[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
SMILESO=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ccc2[nH]1
InChIInChI=1S/C26H23N7O/c34-24(17-8-10-29-22(14-17)20-16-28-15-18-4-1-2-5-19(18)20)26-30-21-6-7-23(31-25(21)32-26)33-12-3-9-27-11-13-33/h1-2,4-8,10,14-16,27H,3,9,11-13H2,(H,30,31,32)
InChIKeyZORNFEJUOXUUQB-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.60
Rot. Bonds4

About [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone

[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone (PubChem CID 66599420) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
PubChem CID66599420
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
SMILESO=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ccc2[nH]1
InChIInChI=1S/C26H23N7O/c34-24(17-8-10-29-22(14-17)20-16-28-15-18-4-1-2-5-19(18)20)26-30-21-6-7-23(31-25(21)32-26)33-12-3-9-27-11-13-33/h1-2,4-8,10,14-16,27H,3,9,11-13H2,(H,30,31,32)
InChIKeyZORNFEJUOXUUQB-UHFFFAOYSA-N
XLogP3.60
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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4-[5-(4-dimethylamino-piperidin-1-yl)-3H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-yl-benzonitrile
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CID 5280235
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CID 10185485

Frequently Asked Questions

What is the IUPAC name of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The IUPAC name of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone (CID 66599420) is [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone.
What is the SMILES notation for [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The canonical SMILES for [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone is O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ccc2[nH]1.
What is the InChIKey of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
The InChIKey is ZORNFEJUOXUUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c34-24(17-8-10-29-22(14-17)20-16-28-15-18-4-1-2-5-19(18)20)26-30-21-6-7-23(31-25(21)32-26)33-12-3-9-27-11-13-33/h1-2,4-8,10,14-16,27H,3,9,11-13H2,(H,30,31,32).
What are the key properties of [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone?
[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone has a molecular weight of 449.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone is sourced from PubChem (CID 66599420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).