2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H37FN4O9 — CID 69265201

IUPAC2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(CN1CCC2(CC1)OCCc1cc(F)ccc12)Cn1cccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H29FN4O2.C6H8O7/c1-25(2)21(28)18(16-27-10-3-9-24-27)15-26-11-7-22(8-12-26)20-5-4-19(23)14-17(20)6-13-29-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,9-10,14,18H,6-8,11-13,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCDXFGAYQMUJLLK-UHFFFAOYSA-N
MW592.62 g/mol
LogP1.04
Rot. Bonds10

About 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 69265201) has the molecular formula C28H37FN4O9 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID69265201
Molecular FormulaC28H37FN4O9
Molecular Weight592.62 g/mol
Exact Mass592.25
IUPAC Name2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCN(C)C(=O)C(CN1CCC2(CC1)OCCc1cc(F)ccc12)Cn1cccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H29FN4O2.C6H8O7/c1-25(2)21(28)18(16-27-10-3-9-24-27)15-26-11-7-22(8-12-26)20-5-4-19(23)14-17(20)6-13-29-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,9-10,14,18H,6-8,11-13,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCDXFGAYQMUJLLK-UHFFFAOYSA-N
XLogP1.04
TPSA182.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 69265201) is 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CN(C)C(=O)C(CN1CCC2(CC1)OCCc1cc(F)ccc12)Cn1cccn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CDXFGAYQMUJLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2.C6H8O7/c1-25(2)21(28)18(16-27-10-3-9-24-27)15-26-11-7-22(8-12-26)20-5-4-19(23)14-17(20)6-13-29-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,9-10,14,18H,6-8,11-13,15-16H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 592.62 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 69265201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).