10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C27H23F3N2O4 — CID 15996294

IUPAC10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1cccc(C(F)(F)F)c1)C1c3ccccc3CCN1C2=O
InChIInChI=1S/C27H23F3N2O4/c1-35-21-13-19-20(14-22(21)36-2)26(34)32-11-10-15-6-3-4-9-18(15)24(32)23(19)25(33)31-17-8-5-7-16(12-17)27(28,29)30/h3-9,12-14,23-24H,10-11H2,1-2H3,(H,31,33)
InChIKeyASWAEARKCDZDFK-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.20
Rot. Bonds4

About 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 15996294) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID15996294
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Name10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1cccc(C(F)(F)F)c1)C1c3ccccc3CCN1C2=O
InChIInChI=1S/C27H23F3N2O4/c1-35-21-13-19-20(14-22(21)36-2)26(34)32-11-10-15-6-3-4-9-18(15)24(32)23(19)25(33)31-17-8-5-7-16(12-17)27(28,29)30/h3-9,12-14,23-24H,10-11H2,1-2H3,(H,31,33)
InChIKeyASWAEARKCDZDFK-UHFFFAOYSA-N
XLogP5.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 15996294) is 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1cccc(C(F)(F)F)c1)C1c3ccccc3CCN1C2=O.
What is the InChIKey of 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is ASWAEARKCDZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O4/c1-35-21-13-19-20(14-22(21)36-2)26(34)32-11-10-15-6-3-4-9-18(15)24(32)23(19)25(33)31-17-8-5-7-16(12-17)27(28,29)30/h3-9,12-14,23-24H,10-11H2,1-2H3,(H,31,33).
What are the key properties of 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 15996294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).