N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide

C26H25N5O2 — CID 138586288

IUPACN-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide
SMILESNc1cncc(-c2ccc3cnc(NC(=O)c4ccc(OC5CCNCC5)cc4)cc3c2)c1
InChIInChI=1S/C26H25N5O2/c27-22-12-21(14-29-16-22)18-1-2-19-15-30-25(13-20(19)11-18)31-26(32)17-3-5-23(6-4-17)33-24-7-9-28-10-8-24/h1-6,11-16,24,28H,7-10,27H2,(H,30,31,32)
InChIKeyILLDBHXGOKXMKC-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.26
Rot. Bonds5

About N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide

N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide (PubChem CID 138586288) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide.

Molecular Properties

Compound NameN-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide
PubChem CID138586288
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC NameN-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide
SMILESNc1cncc(-c2ccc3cnc(NC(=O)c4ccc(OC5CCNCC5)cc4)cc3c2)c1
InChIInChI=1S/C26H25N5O2/c27-22-12-21(14-29-16-22)18-1-2-19-15-30-25(13-20(19)11-18)31-26(32)17-3-5-23(6-4-17)33-24-7-9-28-10-8-24/h1-6,11-16,24,28H,7-10,27H2,(H,30,31,32)
InChIKeyILLDBHXGOKXMKC-UHFFFAOYSA-N
XLogP4.26
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide?
The IUPAC name of N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide (CID 138586288) is N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide.
What is the SMILES notation for N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide?
The canonical SMILES for N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide is Nc1cncc(-c2ccc3cnc(NC(=O)c4ccc(OC5CCNCC5)cc4)cc3c2)c1.
What is the InChIKey of N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide?
The InChIKey is ILLDBHXGOKXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c27-22-12-21(14-29-16-22)18-1-2-19-15-30-25(13-20(19)11-18)31-26(32)17-3-5-23(6-4-17)33-24-7-9-28-10-8-24/h1-6,11-16,24,28H,7-10,27H2,(H,30,31,32).
What are the key properties of N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide?
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide has a molecular weight of 439.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-4-piperidin-4-yloxybenzamide is sourced from PubChem (CID 138586288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).