3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride

C30H29Cl2FN6O2 — CID 69437175

IUPAC3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
SMILESCC(N)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.Cl.Cl
InChIInChI=1S/C30H27FN6O2.2ClH/c1-17(32)29(38)36-25-12-22(11-23(13-25)30(39)35-18(2)19-7-9-24(31)10-8-19)27-16-34-28(37-27)26-14-20-5-3-4-6-21(20)15-33-26;;/h3-18H,32H2,1-2H3,(H,34,37)(H,35,39)(H,36,38);2*1H/t17?,18-;;/m1../s1
InChIKeyCQGDBEMKISIZKZ-RAOMTATNSA-N
MW595.51 g/mol
LogP6.05
Rot. Bonds7

About 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride

3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride (PubChem CID 69437175) has the molecular formula C30H29Cl2FN6O2 and a molecular weight of 595.51 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
PubChem CID69437175
Molecular FormulaC30H29Cl2FN6O2
Molecular Weight595.51 g/mol
Exact Mass594.17
IUPAC Name3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
SMILESCC(N)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.Cl.Cl
InChIInChI=1S/C30H27FN6O2.2ClH/c1-17(32)29(38)36-25-12-22(11-23(13-25)30(39)35-18(2)19-7-9-24(31)10-8-19)27-16-34-28(37-27)26-14-20-5-3-4-6-21(20)15-33-26;;/h3-18H,32H2,1-2H3,(H,34,37)(H,35,39)(H,36,38);2*1H/t17?,18-;;/m1../s1
InChIKeyCQGDBEMKISIZKZ-RAOMTATNSA-N
XLogP6.05
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.51
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-fluoro-2-methylpropanoyl)amino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
CID 24876449
3-[[(2S)-2-aminopropanoyl]amino]-N-[2-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride
CID 69437244
N-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 160505153
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(2-methylpropylsulfonylamino)benzamide
CID 69435474
3-ethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide
CID 24876690
N-ethyl-N-(4-fluorophenyl)-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)-5-(propanoylamino)benzamide
CID 91319187
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 81349591
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
2-amino-N-(4-fluorophenyl)propanamide;hydrochloride
CID 56832255
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide
CID 50826661

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
The IUPAC name of 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride (CID 69437175) is 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
The canonical SMILES for 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride is CC(N)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1.Cl.Cl.
What is the InChIKey of 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
The InChIKey is CQGDBEMKISIZKZ-RAOMTATNSA-N. The full InChI is InChI=1S/C30H27FN6O2.2ClH/c1-17(32)29(38)36-25-12-22(11-23(13-25)30(39)35-18(2)19-7-9-24(31)10-8-19)27-16-34-28(37-27)26-14-20-5-3-4-6-21(20)15-33-26;;/h3-18H,32H2,1-2H3,(H,34,37)(H,35,39)(H,36,38);2*1H/t17?,18-;;/m1../s1.
What are the key properties of 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride?
3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride has a molecular weight of 595.51 g/mol, XLogP of 6.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzamide;dihydrochloride is sourced from PubChem (CID 69437175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).