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

C23H32ClN3O3 — CID 170107553

IUPAC(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(C[C@@H](O)C(C)(C)O)c1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C23H32ClN3O3/c1-16-11-23(20-10-19(24)5-4-18(20)6-9-30-23)7-8-26(16)13-17-12-25-27(14-17)15-21(28)22(2,3)29/h4-5,10,12,14,16,21,28-29H,6-9,11,13,15H2,1-3H3/t16-,21+,23+/m0/s1
InChIKeyKDYDXCDFTLSJSX-POCHDABASA-N
MW433.98 g/mol
LogP3.12
Rot. Bonds5

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

(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol (PubChem CID 170107553) has the molecular formula C23H32ClN3O3 and a molecular weight of 433.98 g/mol. Its IUPAC name is (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
PubChem CID170107553
Molecular FormulaC23H32ClN3O3
Molecular Weight433.98 g/mol
Exact Mass433.21
IUPAC Name(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn(C[C@@H](O)C(C)(C)O)c1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C23H32ClN3O3/c1-16-11-23(20-10-19(24)5-4-18(20)6-9-30-23)7-8-26(16)13-17-12-25-27(14-17)15-21(28)22(2,3)29/h4-5,10,12,14,16,21,28-29H,6-9,11,13,15H2,1-3H3/t16-,21+,23+/m0/s1
InChIKeyKDYDXCDFTLSJSX-POCHDABASA-N
XLogP3.12
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The IUPAC name of (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol (CID 170107553) is (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol.
What is the SMILES notation for (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The canonical SMILES for (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol is C[C@H]1C[C@@]2(CCN1Cc1cnn(C[C@@H](O)C(C)(C)O)c1)OCCc1ccc(Cl)cc12.
What is the InChIKey of (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The InChIKey is KDYDXCDFTLSJSX-POCHDABASA-N. The full InChI is InChI=1S/C23H32ClN3O3/c1-16-11-23(20-10-19(24)5-4-18(20)6-9-30-23)7-8-26(16)13-17-12-25-27(14-17)15-21(28)22(2,3)29/h4-5,10,12,14,16,21,28-29H,6-9,11,13,15H2,1-3H3/t16-,21+,23+/m0/s1.
What are the key properties of (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
(2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol has a molecular weight of 433.98 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 170107553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).