(1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

C25H35F6N3O6 — CID 154889311

IUPAC(1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCN1CCOCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.2C2HF3O2/c1-23(11-4-12-24-13-15-26-16-14-24)19-17-5-2-3-6-18(17)21(20(19)25)7-9-22-10-8-21;2*3-2(4,5)1(6)7/h2-3,5-6,19-20,22,25H,4,7-16H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyRWUQPFLPLQSXGY-AAYDIPMQSA-N
MW587.56 g/mol
LogP2.64
Rot. Bonds5

About (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)

(1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889311) has the molecular formula C25H35F6N3O6 and a molecular weight of 587.56 g/mol. Its IUPAC name is (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889311
Molecular FormulaC25H35F6N3O6
Molecular Weight587.56 g/mol
Exact Mass587.24
IUPAC Name(1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCCN1CCOCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.2C2HF3O2/c1-23(11-4-12-24-13-15-26-16-14-24)19-17-5-2-3-6-18(17)21(20(19)25)7-9-22-10-8-21;2*3-2(4,5)1(6)7/h2-3,5-6,19-20,22,25H,4,7-16H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1
InChIKeyRWUQPFLPLQSXGY-AAYDIPMQSA-N
XLogP2.64
TPSA122.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.56
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) (CID 154889311) is (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is CN(CCCN1CCOCC1)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RWUQPFLPLQSXGY-AAYDIPMQSA-N. The full InChI is InChI=1S/C21H33N3O2.2C2HF3O2/c1-23(11-4-12-24-13-15-26-16-14-24)19-17-5-2-3-6-18(17)21(20(19)25)7-9-22-10-8-21;2*3-2(4,5)1(6)7/h2-3,5-6,19-20,22,25H,4,7-16H2,1H3;2*(H,6,7)/t19-,20+;;/m1../s1.
What are the key properties of (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid)?
(1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.56 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[methyl(3-morpholin-4-ylpropyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).