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

C24H20N4O3 — CID 127027885

IUPAC[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C24H20N4O3/c25-13-22(23(29)28-20-6-3-18-14-27-11-9-17(18)12-20)16-4-7-21(8-5-16)31-24(30)19-2-1-10-26-15-19/h1-12,14-15,22H,13,25H2,(H,28,29)
InChIKeyPSYMRYLDFJWSKX-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.53
Rot. Bonds6

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

[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate (PubChem CID 127027885) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate
PubChem CID127027885
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C24H20N4O3/c25-13-22(23(29)28-20-6-3-18-14-27-11-9-17(18)12-20)16-4-7-21(8-5-16)31-24(30)19-2-1-10-26-15-19/h1-12,14-15,22H,13,25H2,(H,28,29)
InChIKeyPSYMRYLDFJWSKX-UHFFFAOYSA-N
XLogP3.53
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate (CID 127027885) is [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2cccnc2)cc1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate?
The InChIKey is PSYMRYLDFJWSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c25-13-22(23(29)28-20-6-3-18-14-27-11-9-17(18)12-20)16-4-7-21(8-5-16)31-24(30)19-2-1-10-26-15-19/h1-12,14-15,22H,13,25H2,(H,28,29).
What are the key properties of [4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate?
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.53, 6 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] pyridine-3-carboxylate is sourced from PubChem (CID 127027885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).