[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate

C25H22N4O3 — CID 127028206

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1
InChIInChI=1S/C25H22N4O3/c26-13-23(24(30)29-22-8-7-20-14-28-11-9-19(20)12-22)18-5-3-17(4-6-18)16-32-25(31)21-2-1-10-27-15-21/h1-12,14-15,23H,13,16,26H2,(H,29,30)
InChIKeyNYDWDAUDAYAZNH-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.67
Rot. Bonds7

About [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate (PubChem CID 127028206) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
PubChem CID127028206
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1
InChIInChI=1S/C25H22N4O3/c26-13-23(24(30)29-22-8-7-20-14-28-11-9-19(20)12-22)18-5-3-17(4-6-18)16-32-25(31)21-2-1-10-27-15-21/h1-12,14-15,23H,13,16,26H2,(H,29,30)
InChIKeyNYDWDAUDAYAZNH-UHFFFAOYSA-N
XLogP3.67
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate (CID 127028206) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate?
The InChIKey is NYDWDAUDAYAZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c26-13-23(24(30)29-22-8-7-20-14-28-11-9-19(20)12-22)18-5-3-17(4-6-18)16-32-25(31)21-2-1-10-27-15-21/h1-12,14-15,23H,13,16,26H2,(H,29,30).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 127028206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).