(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

C29H27F3N2O4 — CID 92656341

IUPAC(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C29H27F3N2O4/c1-3-37-23-15-17-13-14-34-26(22(17)16-24(23)38-4-2)25(20-7-5-6-8-21(20)28(34)36)27(35)33-19-11-9-18(10-12-19)29(30,31)32/h5-12,15-16,25-26H,3-4,13-14H2,1-2H3,(H,33,35)/t25-,26+/m1/s1
InChIKeySYLTZJMYAXXLHJ-FTJBHMTQSA-N
MW524.54 g/mol
LogP5.98
Rot. Bonds6

About (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide

(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92656341) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID92656341
Molecular FormulaC29H27F3N2O4
Molecular Weight524.54 g/mol
Exact Mass524.19
IUPAC Name(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C29H27F3N2O4/c1-3-37-23-15-17-13-14-34-26(22(17)16-24(23)38-4-2)25(20-7-5-6-8-21(20)28(34)36)27(35)33-19-11-9-18(10-12-19)29(30,31)32/h5-12,15-16,25-26H,3-4,13-14H2,1-2H3,(H,33,35)/t25-,26+/m1/s1
InChIKeySYLTZJMYAXXLHJ-FTJBHMTQSA-N
XLogP5.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92656341) is (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.
What is the SMILES notation for (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is SYLTZJMYAXXLHJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-3-37-23-15-17-13-14-34-26(22(17)16-24(23)38-4-2)25(20-7-5-6-8-21(20)28(34)36)27(35)33-19-11-9-18(10-12-19)29(30,31)32/h5-12,15-16,25-26H,3-4,13-14H2,1-2H3,(H,33,35)/t25-,26+/m1/s1.
What are the key properties of (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is sourced from PubChem (CID 92656341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).