(1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]

C21H26ClN3O — CID 176790760

IUPAC(1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn3c1CCC3)OCCc1ccc(Cl)cc12
InChIInChI=1S/C21H26ClN3O/c1-15-12-21(19-11-18(22)5-4-16(19)6-10-26-21)7-9-24(15)14-17-13-23-25-8-2-3-20(17)25/h4-5,11,13,15H,2-3,6-10,12,14H2,1H3/t15-,21+/m0/s1
InChIKeyAIUFLMMMEPMTJV-YCRPNKLZSA-N
MW371.91 g/mol
LogP3.94
Rot. Bonds2

About (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]

(1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 176790760) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID176790760
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name(1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cnn3c1CCC3)OCCc1ccc(Cl)cc12
InChIInChI=1S/C21H26ClN3O/c1-15-12-21(19-11-18(22)5-4-16(19)6-10-26-21)7-9-24(15)14-17-13-23-25-8-2-3-20(17)25/h4-5,11,13,15H,2-3,6-10,12,14H2,1H3/t15-,21+/m0/s1
InChIKeyAIUFLMMMEPMTJV-YCRPNKLZSA-N
XLogP3.94
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 176790760) is (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] is C[C@H]1C[C@@]2(CCN1Cc1cnn3c1CCC3)OCCc1ccc(Cl)cc12.
What is the InChIKey of (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is AIUFLMMMEPMTJV-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-15-12-21(19-11-18(22)5-4-16(19)6-10-26-21)7-9-24(15)14-17-13-23-25-8-2-3-20(17)25/h4-5,11,13,15H,2-3,6-10,12,14H2,1H3/t15-,21+/m0/s1.
What are the key properties of (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
(1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 371.91 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'S)-7-chloro-1'-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 176790760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).