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

C19H25ClN4O — CID 169138432

IUPAC(1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2ccc(Cl)cc23)nn1
InChIInChI=1S/C19H25ClN4O/c1-3-24-13-17(21-22-24)12-23-8-7-19(11-14(23)2)18-10-16(20)5-4-15(18)6-9-25-19/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3/t14-,19+/m0/s1
InChIKeyFLPIHRAUHUEOJY-IFXJQAMLSA-N
MW360.89 g/mol
LogP3.40
Rot. Bonds3

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

(1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 169138432) has the molecular formula C19H25ClN4O and a molecular weight of 360.89 g/mol. Its IUPAC name is (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID169138432
Molecular FormulaC19H25ClN4O
Molecular Weight360.89 g/mol
Exact Mass360.17
IUPAC Name(1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2ccc(Cl)cc23)nn1
InChIInChI=1S/C19H25ClN4O/c1-3-24-13-17(21-22-24)12-23-8-7-19(11-14(23)2)18-10-16(20)5-4-15(18)6-9-25-19/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3/t14-,19+/m0/s1
InChIKeyFLPIHRAUHUEOJY-IFXJQAMLSA-N
XLogP3.40
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-3-ethylurea
CID 169138161
5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]furan-2-carboxamide
CID 169137863
5-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-1-cyclopropylpyrimidine-2,4-dione
CID 176790750
(1R,2'S)-7-chloro-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 169138083
(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
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
(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
(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139415
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221
6-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-4-methylmorpholin-3-one
CID 170126699
(2'S,4R)-2-ethyl-1'-[[1-[[4-(methoxymethyl)oxan-4-yl]methyl]triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126166
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-(1H-1,2,4-triazol-5-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140662

Frequently Asked Questions

What is the IUPAC name of (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 169138432) is (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] is CCn1cc(CN2CC[C@]3(C[C@@H]2C)OCCc2ccc(Cl)cc23)nn1.
What is the InChIKey of (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is FLPIHRAUHUEOJY-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H25ClN4O/c1-3-24-13-17(21-22-24)12-23-8-7-19(11-14(23)2)18-10-16(20)5-4-15(18)6-9-25-19/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
(1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 360.89 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'S)-7-chloro-1'-[(1-ethyltriazol-4-yl)methyl]-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 169138432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).