[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

C28H27N3O3 — CID 166007945

IUPAC[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3cccc4ccncc34)cc2)c(C)c1
InChIInChI=1S/C28H27N3O3/c1-18-6-11-23(19(2)14-18)28(33)34-17-20-7-9-22(10-8-20)24(15-29)27(32)31-26-5-3-4-21-12-13-30-16-25(21)26/h3-14,16,24H,15,17,29H2,1-2H3,(H,31,32)
InChIKeyICSOLRBONOEVLU-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.89
Rot. Bonds7

About [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 166007945) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
PubChem CID166007945
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3cccc4ccncc34)cc2)c(C)c1
InChIInChI=1S/C28H27N3O3/c1-18-6-11-23(19(2)14-18)28(33)34-17-20-7-9-22(10-8-20)24(15-29)27(32)31-26-5-3-4-21-12-13-30-16-25(21)26/h3-14,16,24H,15,17,29H2,1-2H3,(H,31,32)
InChIKeyICSOLRBONOEVLU-UHFFFAOYSA-N
XLogP4.89
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate with MolForge

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Related Compounds

[[4-[(2S)-1-amino-1,1-dideuterio-3-(isoquinolin-6-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
CID 156630360
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 162200997
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
[4-[(2S)-3-amino-1-[(4-deuterio-3-methylisoquinolin-6-yl)amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;[[4-[(2S)-3-amino-1-[(5-deuterionaphthalen-2-yl)amino]-1-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate;[4-[(2S)-3-amino-1-[(5-deuterionaphthalen-2-yl)amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;[4-[(2S)-3-amino-1-[(3-methylisoquinolin-6-yl)amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;[[4-[(2S)-3-amino-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate;[[4-[(2R)-1-amino-1,1,2-trideuterio-3-(naphthalen-2-ylamino)-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-bis(trideuteriomethyl)benzoate
CID 158673805
(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane
CID 159611503
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
CID 177379971
4-amino-N-isoquinolin-8-yl-2-methylbutanamide
CID 80543976
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
[[4-[(2S)-1-amino-1,1,2-trideuterio-3-[(1-deuterioisoquinolin-6-yl)amino]-3-oxopropan-2-yl]phenyl]-dideuteriomethyl] 2,4-dimethylbenzoate
CID 156630369
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734

Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The IUPAC name of [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 166007945) is [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.
What is the SMILES notation for [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The canonical SMILES for [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3cccc4ccncc34)cc2)c(C)c1.
What is the InChIKey of [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
The InChIKey is ICSOLRBONOEVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-6-11-23(19(2)14-18)28(33)34-17-20-7-9-22(10-8-20)24(15-29)27(32)31-26-5-3-4-21-12-13-30-16-25(21)26/h3-14,16,24H,15,17,29H2,1-2H3,(H,31,32).
What are the key properties of [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?
[4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 453.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-1-(isoquinolin-8-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 166007945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).