[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate

C25H21N3O3 — CID 59563763

IUPAC[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C25H21N3O3/c26-15-23(24(29)28-21-10-9-20-16-27-12-11-18(20)13-21)19-7-4-8-22(14-19)31-25(30)17-5-2-1-3-6-17/h1-14,16,23H,15,26H2,(H,28,29)
InChIKeyICSRQBKXQLIWFQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.14
Rot. Bonds6

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

[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate (PubChem CID 59563763) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
PubChem CID59563763
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C25H21N3O3/c26-15-23(24(29)28-21-10-9-20-16-27-12-11-18(20)13-21)19-7-4-8-22(14-19)31-25(30)17-5-2-1-3-6-17/h1-14,16,23H,15,26H2,(H,28,29)
InChIKeyICSRQBKXQLIWFQ-UHFFFAOYSA-N
XLogP4.14
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
CID 177379971
[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 155238448
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)phenyl]boronic acid
CID 174027290
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767

Frequently Asked Questions

What is the IUPAC name of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The IUPAC name of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate (CID 59563763) is [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate.
What is the SMILES notation for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The canonical SMILES for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate is NCC(C(=O)Nc1ccc2cnccc2c1)c1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The InChIKey is ICSRQBKXQLIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c26-15-23(24(29)28-21-10-9-20-16-27-12-11-18(20)13-21)19-7-4-8-22(14-19)31-25(30)17-5-2-1-3-6-17/h1-14,16,23H,15,26H2,(H,28,29).
What are the key properties of [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate has a molecular weight of 411.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate is sourced from PubChem (CID 59563763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).