[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane

C23H26N2O3 — CID 159006594

IUPAC[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
SMILESC.CCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(C)=O)cc1
InChIInChI=1S/C22H22N2O3.CH4/c1-3-21(17-6-4-16(5-7-17)14-27-15(2)25)22(26)24-20-9-8-19-13-23-11-10-18(19)12-20;/h4-13,21H,3,14H2,1-2H3,(H,24,26);1H4
InChIKeyJRZMETAOPALSJB-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.07
Rot. Bonds6

About [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane

[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane (PubChem CID 159006594) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane.

Molecular Properties

Compound Name[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
PubChem CID159006594
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
SMILESC.CCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(C)=O)cc1
InChIInChI=1S/C22H22N2O3.CH4/c1-3-21(17-6-4-16(5-7-17)14-27-15(2)25)22(26)24-20-9-8-19-13-23-11-10-18(19)12-20;/h4-13,21H,3,14H2,1-2H3,(H,24,26);1H4
InChIKeyJRZMETAOPALSJB-UHFFFAOYSA-N
XLogP5.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane with MolForge

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Related Compounds

(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
CID 177379971
[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-methylcarbamic acid
CID 66599745
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
CID 175545749
(2R)-2-(dimethylamino)-N-isoquinolin-6-yl-2-[4-(propan-2-yloxymethyl)phenyl]acetamide
CID 146436519
[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
tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
CID 59563752

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane?
The IUPAC name of [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane (CID 159006594) is [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane.
What is the SMILES notation for [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane?
The canonical SMILES for [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane is C.CCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(C)=O)cc1.
What is the InChIKey of [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane?
The InChIKey is JRZMETAOPALSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3.CH4/c1-3-21(17-6-4-16(5-7-17)14-27-15(2)25)22(26)24-20-9-8-19-13-23-11-10-18(19)12-20;/h4-13,21H,3,14H2,1-2H3,(H,24,26);1H4.
What are the key properties of [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane?
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane has a molecular weight of 378.47 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane is sourced from PubChem (CID 159006594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).