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

C32H38FN3O3 — CID 22421810

IUPACN-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C32H38FN3O3/c1-4-6-20-35(5-2)21-19-34-31(37)29-27-9-7-8-10-28(27)32(38)36(22-23-11-15-25(33)16-12-23)30(29)24-13-17-26(39-3)18-14-24/h7-18,29-30H,4-6,19-22H2,1-3H3,(H,34,37)
InChIKeyCBKPNMDLZXYGLC-UHFFFAOYSA-N
MW531.67 g/mol
LogP5.55
Rot. Bonds12

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

N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22421810) has the molecular formula C32H38FN3O3 and a molecular weight of 531.67 g/mol. Its IUPAC name is N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22421810
Molecular FormulaC32H38FN3O3
Molecular Weight531.67 g/mol
Exact Mass531.29
IUPAC NameN-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C32H38FN3O3/c1-4-6-20-35(5-2)21-19-34-31(37)29-27-9-7-8-10-28(27)32(38)36(22-23-11-15-25(33)16-12-23)30(29)24-13-17-26(39-3)18-14-24/h7-18,29-30H,4-6,19-22H2,1-3H3,(H,34,37)
InChIKeyCBKPNMDLZXYGLC-UHFFFAOYSA-N
XLogP5.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 55.55
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]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 22421810) is N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCCCN(CC)CCNC(=O)C1c2ccccc2C(=O)N(Cc2ccc(F)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is CBKPNMDLZXYGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O3/c1-4-6-20-35(5-2)21-19-34-31(37)29-27-9-7-8-10-28(27)32(38)36(22-23-11-15-25(33)16-12-23)30(29)24-13-17-26(39-3)18-14-24/h7-18,29-30H,4-6,19-22H2,1-3H3,(H,34,37).
What are the key properties of N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-[butyl(ethyl)amino]ethyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 531.67 g/mol, XLogP of 5.55, 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]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22421810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).