N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H36FN3O3 — CID 22421783

IUPACN-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C27H36FN3O3/c1-4-6-16-30(5-2)17-15-29-26(32)24-22-9-7-8-10-23(22)27(33)31(18-19-34-3)25(24)20-11-13-21(28)14-12-20/h7-14,24-25H,4-6,15-19H2,1-3H3,(H,29,32)
InChIKeyPROMUXVWVGRHOH-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.99
Rot. Bonds12

About N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22421783) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22421783
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC NameN-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1
InChIInChI=1S/C27H36FN3O3/c1-4-6-16-30(5-2)17-15-29-26(32)24-22-9-7-8-10-23(22)27(33)31(18-19-34-3)25(24)20-11-13-21(28)14-12-20/h7-14,24-25H,4-6,15-19H2,1-3H3,(H,29,32)
InChIKeyPROMUXVWVGRHOH-UHFFFAOYSA-N
XLogP3.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 22421783) is N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C1c1ccc(F)cc1.
What is the InChIKey of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PROMUXVWVGRHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-4-6-16-30(5-2)17-15-29-26(32)24-22-9-7-8-10-23(22)27(33)31(18-19-34-3)25(24)20-11-13-21(28)14-12-20/h7-14,24-25H,4-6,15-19H2,1-3H3,(H,29,32).
What are the key properties of N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 469.60 g/mol, XLogP of 3.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(ethyl)amino]ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22421783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).