2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol

C23H32ClN3O3 — CID 169138418

About 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol

2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol (PubChem CID 169138418) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol
• PubChem CID: 169138418
• Molecular Formula: C23H32ClN3O3
• Molecular Weight: 433.98 g/mol
• Exact Mass: 433.21
• IUPAC Name: 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol
• SMILES: C[C@H]1C[C@@]2(CCN1Cc1cnn(CC(C)(CO)CO)c1)OCCc1ccc(Cl)cc12
• InChI: InChI=1S/C23H32ClN3O3/c1-17-10-23(21-9-20(24)4-3-19(21)5-8-30-23)6-7-26(17)12-18-11-25-27(13-18)14-22(2,15-28)16-29/h3-4,9,11,13,17,28-29H,5-8,10,12,14-16H2,1-2H3/t17-,23+/m0/s1
• InChIKey: JACVVRSUFQRMDJ-GAJHUEQPSA-N
• XLogP: 2.98
• TPSA: 70.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.98
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol?

The IUPAC name of 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol (CID 169138418) is 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol.

What is the SMILES notation for 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol?

The canonical SMILES for 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol is C[C@H]1C[C@@]2(CCN1Cc1cnn(CC(C)(CO)CO)c1)OCCc1ccc(Cl)cc12.

What is the InChIKey of 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol?

The InChIKey is JACVVRSUFQRMDJ-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H32ClN3O3/c1-17-10-23(21-9-20(24)4-3-19(21)5-8-30-23)6-7-26(17)12-18-11-25-27(13-18)14-22(2,15-28)16-29/h3-4,9,11,13,17,28-29H,5-8,10,12,14-16H2,1-2H3/t17-,23+/m0/s1.

What are the key properties of 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol?

2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol has a molecular weight of 433.98 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 169138418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).