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

C27H23F3N2O4 — CID 92660653

IUPAC(13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1c3ccccc3CCN1C2=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)/t23-,24-/m1/s1
InChIKeyASWAEARKCDZDFK-DNQXCXABSA-N
MW496.49 g/mol
LogP5.20
Rot. Bonds4

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

(13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (PubChem CID 92660653) has the molecular formula C27H23F3N2O4 and a molecular weight of 496.49 g/mol. Its IUPAC name is (13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide.

Molecular Properties

Compound Name(13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
PubChem CID92660653
Molecular FormulaC27H23F3N2O4
Molecular Weight496.49 g/mol
Exact Mass496.16
IUPAC Name(13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
SMILESCOc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1c3ccccc3CCN1C2=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)/t23-,24-/m1/s1
InChIKeyASWAEARKCDZDFK-DNQXCXABSA-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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Related Compounds

N-(3-fluoro-4-methylphenyl)-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 15992371
N-(3-methoxyphenyl)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621354
(13S,13aR)-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92655794
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22334509
(13R,13aR)-2,3-diethoxy-8-oxo-N-[4-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92656341
(13S,13aR)-N-[(5-bromo-2-methoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92853964
N-[2-[butyl(methyl)amino]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 22334484
(13S,13aS)-N-[(2-ethoxyphenyl)methyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92653187
(13S,13aR)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 98178012
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 46503386
(13R,13aS)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-10,11-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 92906635
N-butyl-10,11-dimethoxy-N-methyl-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 20853131

Frequently Asked Questions

What is the IUPAC name of (13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The IUPAC name of (13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide (CID 92660653) is (13R,13aS)-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 (13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The canonical SMILES for (13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide is COc1cc2c(cc1OC)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1c3ccccc3CCN1C2=O.
What is the InChIKey of (13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
The InChIKey is ASWAEARKCDZDFK-DNQXCXABSA-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)/t23-,24-/m1/s1.
What are the key properties of (13R,13aS)-10,11-dimethoxy-8-oxo-N-[3-(trifluoromethyl)phenyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide?
(13R,13aS)-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 (13R,13aS)-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 92660653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).