diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium

C30H35FN3O3+ — CID 4617501

IUPACdiethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C30H34FN3O3/c1-4-33(5-2)19-18-32-29(35)27-25-8-6-7-9-26(25)30(36)34(20-21-10-14-23(31)15-11-21)28(27)22-12-16-24(37-3)17-13-22/h6-17,27-28H,4-5,18-20H2,1-3H3,(H,32,35)/p+1
InChIKeyACZABABCHZPYHY-UHFFFAOYSA-O
MW504.63 g/mol
LogP3.36
Rot. Bonds10

About diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium

diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium (PubChem CID 4617501) has the molecular formula C30H35FN3O3+ and a molecular weight of 504.63 g/mol. Its IUPAC name is diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium
PubChem CID4617501
Molecular FormulaC30H35FN3O3+
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Namediethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C30H34FN3O3/c1-4-33(5-2)19-18-32-29(35)27-25-8-6-7-9-26(25)30(36)34(20-21-10-14-23(31)15-11-21)28(27)22-12-16-24(37-3)17-13-22/h6-17,27-28H,4-5,18-20H2,1-3H3,(H,32,35)/p+1
InChIKeyACZABABCHZPYHY-UHFFFAOYSA-O
XLogP3.36
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium with MolForge

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4617503
3-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 126478646
(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 23863775
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 74114465
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 56763667
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 22421783
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678
N-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4141253
(3R,4S)-2-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 44755586

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium (CID 4617501) is diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium is CC[NH+](CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium?
The InChIKey is ACZABABCHZPYHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34FN3O3/c1-4-33(5-2)19-18-32-29(35)27-25-8-6-7-9-26(25)30(36)34(20-21-10-14-23(31)15-11-21)28(27)22-12-16-24(37-3)17-13-22/h6-17,27-28H,4-5,18-20H2,1-3H3,(H,32,35)/p+1.
What are the key properties of diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium?
diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium has a molecular weight of 504.63 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 4617501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).