9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

C39H45F3N4O4 — CID 22180231

IUPAC9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESO=C1c2cc(N3CCN(CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)ccc2CCN1CC1CCCCO1
InChIInChI=1S/C39H45F3N4O4/c40-39(41,42)27-43-37(48)38(32-10-1-3-12-34(32)50-35-13-4-2-11-33(35)38)17-6-7-18-44-20-22-45(23-21-44)29-15-14-28-16-19-46(36(47)31(28)25-29)26-30-9-5-8-24-49-30/h1-4,10-15,25,30H,5-9,16-24,26-27H2,(H,43,48)
InChIKeyQULBYPDMCJEOQE-UHFFFAOYSA-N
MW690.81 g/mol
LogP6.32
Rot. Bonds10

About 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (PubChem CID 22180231) has the molecular formula C39H45F3N4O4 and a molecular weight of 690.81 g/mol. Its IUPAC name is 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
PubChem CID22180231
Molecular FormulaC39H45F3N4O4
Molecular Weight690.81 g/mol
Exact Mass690.34
IUPAC Name9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESO=C1c2cc(N3CCN(CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)ccc2CCN1CC1CCCCO1
InChIInChI=1S/C39H45F3N4O4/c40-39(41,42)27-43-37(48)38(32-10-1-3-12-34(32)50-35-13-4-2-11-33(35)38)17-6-7-18-44-20-22-45(23-21-44)29-15-14-28-16-19-46(36(47)31(28)25-29)26-30-9-5-8-24-49-30/h1-4,10-15,25,30H,5-9,16-24,26-27H2,(H,43,48)
InChIKeyQULBYPDMCJEOQE-UHFFFAOYSA-N
XLogP6.32
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The IUPAC name of 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (CID 22180231) is 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The canonical SMILES for 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is O=C1c2cc(N3CCN(CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5Oc5ccccc54)CC3)ccc2CCN1CC1CCCCO1.
What is the InChIKey of 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The InChIKey is QULBYPDMCJEOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N4O4/c40-39(41,42)27-43-37(48)38(32-10-1-3-12-34(32)50-35-13-4-2-11-33(35)38)17-6-7-18-44-20-22-45(23-21-44)29-15-14-28-16-19-46(36(47)31(28)25-29)26-30-9-5-8-24-49-30/h1-4,10-15,25,30H,5-9,16-24,26-27H2,(H,43,48).
What are the key properties of 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide has a molecular weight of 690.81 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is sourced from PubChem (CID 22180231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).