8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

C30H33F3N6O2 — CID 130449466

IUPAC8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCCn3nnc4ccccc43)C2C1
InChIInChI=1S/C30H33F3N6O2/c1-29(2,3)35-28(41)38-15-13-22-21(19-7-6-8-20(17-19)30(31,32)33)11-12-23(24(22)18-38)27(40)34-14-16-39-26-10-5-4-9-25(26)36-37-39/h4-12,17,23-24H,13-16,18H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyGKBCRVMUGJDBPL-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.04
Rot. Bonds5

About 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide

8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449466) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID130449466
Molecular FormulaC30H33F3N6O2
Molecular Weight566.63 g/mol
Exact Mass566.26
IUPAC Name8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCCn3nnc4ccccc43)C2C1
InChIInChI=1S/C30H33F3N6O2/c1-29(2,3)35-28(41)38-15-13-22-21(19-7-6-8-20(17-19)30(31,32)33)11-12-23(24(22)18-38)27(40)34-14-16-39-26-10-5-4-9-25(26)36-37-39/h4-12,17,23-24H,13-16,18H2,1-3H3,(H,34,40)(H,35,41)
InChIKeyGKBCRVMUGJDBPL-UHFFFAOYSA-N
XLogP5.04
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide 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 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449466) is 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCCn3nnc4ccccc43)C2C1.
What is the InChIKey of 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is GKBCRVMUGJDBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-29(2,3)35-28(41)38-15-13-22-21(19-7-6-8-20(17-19)30(31,32)33)11-12-23(24(22)18-38)27(40)34-14-16-39-26-10-5-4-9-25(26)36-37-39/h4-12,17,23-24H,13-16,18H2,1-3H3,(H,34,40)(H,35,41).
What are the key properties of 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 566.63 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[2-(benzotriazol-1-yl)ethyl]-2-N-tert-butyl-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).