[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate

C32H34N4O4 — CID 155238448

IUPAC[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
SMILESCCN(CCN(C)C(C)=O)CC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H34N4O4/c1-4-36(19-18-35(3)23(2)37)22-30(31(38)34-28-13-10-27-21-33-17-16-26(27)20-28)24-11-14-29(15-12-24)40-32(39)25-8-6-5-7-9-25/h5-17,20-21,30H,4,18-19,22H2,1-3H3,(H,34,38)
InChIKeyAVDCFFWKOMHXOP-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.98
Rot. Bonds11

About [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate

[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate (PubChem CID 155238448) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
PubChem CID155238448
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
SMILESCCN(CCN(C)C(C)=O)CC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C32H34N4O4/c1-4-36(19-18-35(3)23(2)37)22-30(31(38)34-28-13-10-27-21-33-17-16-26(27)20-28)24-11-14-29(15-12-24)40-32(39)25-8-6-5-7-9-25/h5-17,20-21,30H,4,18-19,22H2,1-3H3,(H,34,38)
InChIKeyAVDCFFWKOMHXOP-UHFFFAOYSA-N
XLogP4.98
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate with MolForge

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Related Compounds

[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid
CID 66599745
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
CID 157431706
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
CID 159006594
tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
CID 59563752
[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate
CID 70833176
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
2-(N,2-dimethylanilino)-N-isoquinolin-6-yl-2-phenylacetamide;dihydrochloride
CID 89370765

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The IUPAC name of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate (CID 155238448) is [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate is CCN(CCN(C)C(C)=O)CC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The InChIKey is AVDCFFWKOMHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-4-36(19-18-35(3)23(2)37)22-30(31(38)34-28-13-10-27-21-33-17-16-26(27)20-28)24-11-14-29(15-12-24)40-32(39)25-8-6-5-7-9-25/h5-17,20-21,30H,4,18-19,22H2,1-3H3,(H,34,38).
What are the key properties of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate has a molecular weight of 538.65 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate is sourced from PubChem (CID 155238448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).