[4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate

C46H41FN6O5 — CID 66614182

IUPAC[4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate
SMILESCOc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1CC(Nc1ccc2cnccc2c1)C(C(N)=O)c1ccc(COC(=O)c2ccccc2)cc1F
InChIInChI=1S/C46H41FN6O5/c1-57-42-23-32(39(24-48)45(55)53-37-13-11-35-26-51-18-16-31(35)21-37)8-9-33(42)22-41(52-36-12-10-34-25-50-17-15-30(34)20-36)43(44(49)54)38-14-7-28(19-40(38)47)27-58-46(56)29-5-3-2-4-6-29/h2-21,23,25-26,39,41,43,52H,22,24,27,48H2,1H3,(H2,49,54)(H,53,55)
InChIKeySTQXTMNXTVOKMS-UHFFFAOYSA-N
MW776.87 g/mol
LogP7.26
Rot. Bonds15

About [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate

[4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate (PubChem CID 66614182) has the molecular formula C46H41FN6O5 and a molecular weight of 776.87 g/mol. Its IUPAC name is [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate.

Molecular Properties

Compound Name[4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate
PubChem CID66614182
Molecular FormulaC46H41FN6O5
Molecular Weight776.87 g/mol
Exact Mass776.31
IUPAC Name[4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate
SMILESCOc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1CC(Nc1ccc2cnccc2c1)C(C(N)=O)c1ccc(COC(=O)c2ccccc2)cc1F
InChIInChI=1S/C46H41FN6O5/c1-57-42-23-32(39(24-48)45(55)53-37-13-11-35-26-51-18-16-31(35)21-37)8-9-33(42)22-41(52-36-12-10-34-25-50-17-15-30(34)20-36)43(44(49)54)38-14-7-28(19-40(38)47)27-58-46(56)29-5-3-2-4-6-29/h2-21,23,25-26,39,41,43,52H,22,24,27,48H2,1H3,(H2,49,54)(H,53,55)
InChIKeySTQXTMNXTVOKMS-UHFFFAOYSA-N
XLogP7.26
TPSA171.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.87
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-amino-N-isoquinolin-6-yl-2-(3-methoxyphenyl)propanamide
CID 123155509
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] 2,4-dimethylbenzoate
CID 127027883
Methyl 4-((4-(2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)phenyl)aminocarbonyl)-2-(quinolin-3-ylcarbonylamino)benzoate
CID 25223199
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] pyridine-3-carboxylate
CID 127027885
Methyl 4-((4-(2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)phenyl)aminocarbonyl)-2-(pyridine-3-carbonylamino)benzoate
CID 25223298
N-[1-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2-oxoethoxy]phenyl]ethyl]-4-pyridin-4-ylbenzamide
CID 134474996
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 10159645
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide
CID 18007670
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(1,2,3,4-tetrahydroquinolin-6-yl)benzamide;2,2,2-trifluoroacetic acid
CID 18007701
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide;2,2,2-trifluoroacetic acid
CID 18007777
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(2-methyl-1,2,3,4-tetrahydroquinolin-6-yl)benzamide
CID 18007778
tert-butyl 6-[[4-fluoro-3-(isoquinolin-4-ylmethoxy)benzoyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18007797

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate?
The IUPAC name of [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate (CID 66614182) is [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate.
What is the SMILES notation for [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate?
The canonical SMILES for [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate is COc1cc(C(CN)C(=O)Nc2ccc3cnccc3c2)ccc1CC(Nc1ccc2cnccc2c1)C(C(N)=O)c1ccc(COC(=O)c2ccccc2)cc1F.
What is the InChIKey of [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate?
The InChIKey is STQXTMNXTVOKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41FN6O5/c1-57-42-23-32(39(24-48)45(55)53-37-13-11-35-26-51-18-16-31(35)21-37)8-9-33(42)22-41(52-36-12-10-34-25-50-17-15-30(34)20-36)43(44(49)54)38-14-7-28(19-40(38)47)27-58-46(56)29-5-3-2-4-6-29/h2-21,23,25-26,39,41,43,52H,22,24,27,48H2,1H3,(H2,49,54)(H,53,55).
What are the key properties of [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate?
[4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate has a molecular weight of 776.87 g/mol, XLogP of 7.26, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-4-[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]-2-methoxyphenyl]-3-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]-3-fluorophenyl]methyl benzoate is sourced from PubChem (CID 66614182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).