N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide

C31H34FN3O2 — CID 70692659

IUPACN-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide
SMILESO=C(NCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1)N1CCc2cc(F)ccc2C1=O
InChIInChI=1S/C31H34FN3O2/c32-27-12-13-28-26(22-27)16-21-35(30(28)36)31(37)33-17-7-18-34-19-14-25(15-20-34)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-13,22,25,29H,7,14-21H2,(H,33,37)
InChIKeyCKELZMRWTINUSM-UHFFFAOYSA-N
MW499.63 g/mol
LogP5.47
Rot. Bonds7

About N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide

N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide (PubChem CID 70692659) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide
PubChem CID70692659
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC NameN-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide
SMILESO=C(NCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1)N1CCc2cc(F)ccc2C1=O
InChIInChI=1S/C31H34FN3O2/c32-27-12-13-28-26(22-27)16-21-35(30(28)36)31(37)33-17-7-18-34-19-14-25(15-20-34)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-13,22,25,29H,7,14-21H2,(H,33,37)
InChIKeyCKELZMRWTINUSM-UHFFFAOYSA-N
XLogP5.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide?
The IUPAC name of N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide (CID 70692659) is N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide?
The canonical SMILES for N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide is O=C(NCCCN1CCC(C(c2ccccc2)c2ccccc2)CC1)N1CCc2cc(F)ccc2C1=O.
What is the InChIKey of N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide?
The InChIKey is CKELZMRWTINUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2/c32-27-12-13-28-26(22-27)16-21-35(30(28)36)31(37)33-17-7-18-34-19-14-25(15-20-34)29(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-13,22,25,29H,7,14-21H2,(H,33,37).
What are the key properties of N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide?
N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydrylpiperidin-1-yl)propyl]-6-fluoro-1-oxo-3,4-dihydroisoquinoline-2-carboxamide is sourced from PubChem (CID 70692659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).