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

C20H26ClN3O2 — CID 169137883

IUPAC2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethanol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(CCO)c1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C20H26ClN3O2/c1-15-11-20(19-10-18(21)3-2-17(19)4-9-26-20)5-6-23(15)13-16-12-22-24(14-16)7-8-25/h2-3,10,12,14-15,25H,4-9,11,13H2,1H3/t15-,20+/m0/s1
InChIKeyDBCFJRCJCVSYBV-MGPUTAFESA-N
MW375.90 g/mol
LogP2.98
Rot. Bonds4

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

2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethanol (PubChem CID 169137883) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 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]ethanol.

Molecular Properties

Compound Name2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethanol
PubChem CID169137883
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethanol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(CCO)c1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C20H26ClN3O2/c1-15-11-20(19-10-18(21)3-2-17(19)4-9-26-20)5-6-23(15)13-16-12-22-24(14-16)7-8-25/h2-3,10,12,14-15,25H,4-9,11,13H2,1H3/t15-,20+/m0/s1
InChIKeyDBCFJRCJCVSYBV-MGPUTAFESA-N
XLogP2.98
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]ethanol?
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]ethanol (CID 169137883) is 2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethanol.
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]ethanol?
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]ethanol is C[C@H]1C[C@@]2(CCN1Cc1cnn(CCO)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]ethanol?
The InChIKey is DBCFJRCJCVSYBV-MGPUTAFESA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-15-11-20(19-10-18(21)3-2-17(19)4-9-26-20)5-6-23(15)13-16-12-22-24(14-16)7-8-25/h2-3,10,12,14-15,25H,4-9,11,13H2,1H3/t15-,20+/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]ethanol?
2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethanol has a molecular weight of 375.90 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]ethanol is sourced from PubChem (CID 169137883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).