[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid

C30H38F3N5O6 — CID 156501889

IUPAC[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN(C)c1cc(C(C)OC)c2nc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)cn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O4.C2HF3O2/c1-19(37-4)23-13-22(31(2)11-12-36-3)16-33-17-24(30-26(23)33)27(35)32-10-9-28(25(34)18-32)14-20-7-5-6-8-21(20)15-29-28;3-2(4,5)1(6)7/h5-8,13,16-17,19,25,29,34H,9-12,14-15,18H2,1-4H3;(H,6,7)/t19?,25-,28+;/m1./s1
InChIKeyPOFOIUPNPJVYMG-PYCCHGEISA-N
MW621.66 g/mol
LogP3.05
Rot. Bonds7

About [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid

[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 156501889) has the molecular formula C30H38F3N5O6 and a molecular weight of 621.66 g/mol. Its IUPAC name is [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID156501889
Molecular FormulaC30H38F3N5O6
Molecular Weight621.66 g/mol
Exact Mass621.28
IUPAC Name[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN(C)c1cc(C(C)OC)c2nc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)cn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O4.C2HF3O2/c1-19(37-4)23-13-22(31(2)11-12-36-3)16-33-17-24(30-26(23)33)27(35)32-10-9-28(25(34)18-32)14-20-7-5-6-8-21(20)15-29-28;3-2(4,5)1(6)7/h5-8,13,16-17,19,25,29,34H,9-12,14-15,18H2,1-4H3;(H,6,7)/t19?,25-,28+;/m1./s1
InChIKeyPOFOIUPNPJVYMG-PYCCHGEISA-N
XLogP3.05
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.66
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 156501889) is [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid is COCCN(C)c1cc(C(C)OC)c2nc(C(=O)N3CC[C@]4(Cc5ccccc5CN4)[C@H](O)C3)cn2c1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is POFOIUPNPJVYMG-PYCCHGEISA-N. The full InChI is InChI=1S/C28H37N5O4.C2HF3O2/c1-19(37-4)23-13-22(31(2)11-12-36-3)16-33-17-24(30-26(23)33)27(35)32-10-9-28(25(34)18-32)14-20-7-5-6-8-21(20)15-29-28;3-2(4,5)1(6)7/h5-8,13,16-17,19,25,29,34H,9-12,14-15,18H2,1-4H3;(H,6,7)/t19?,25-,28+;/m1./s1.
What are the key properties of [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid?
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 621.66 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-[8-(1-methoxyethyl)-6-[2-methoxyethyl(methyl)amino]imidazo[1,2-a]pyridin-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156501889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).