(2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol

C19H26ClN3O2S — CID 168912527

IUPAC(2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
SMILESCSCC/N=C/C(=C\N)[C@@H]1CC2(CCN1)OCCc1cc(O)c(Cl)cc12
InChIInChI=1S/C19H26ClN3O2S/c1-26-7-5-22-12-14(11-21)17-10-19(3-4-23-17)15-9-16(20)18(24)8-13(15)2-6-25-19/h8-9,11-12,17,23-24H,2-7,10,21H2,1H3/b14-11+,22-12+/t17-,19?/m0/s1
InChIKeyJUVSAARWYHUFOL-VMCBNCGMSA-N
MW395.96 g/mol
LogP2.84
Rot. Bonds5

About (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol

(2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol (PubChem CID 168912527) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol.

Molecular Properties

Compound Name(2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
PubChem CID168912527
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Name(2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
SMILESCSCC/N=C/C(=C\N)[C@@H]1CC2(CCN1)OCCc1cc(O)c(Cl)cc12
InChIInChI=1S/C19H26ClN3O2S/c1-26-7-5-22-12-14(11-21)17-10-19(3-4-23-17)15-9-16(20)18(24)8-13(15)2-6-25-19/h8-9,11-12,17,23-24H,2-7,10,21H2,1H3/b14-11+,22-12+/t17-,19?/m0/s1
InChIKeyJUVSAARWYHUFOL-VMCBNCGMSA-N
XLogP2.84
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
The IUPAC name of (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol (CID 168912527) is (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol.
What is the SMILES notation for (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
The canonical SMILES for (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol is CSCC/N=C/C(=C\N)[C@@H]1CC2(CCN1)OCCc1cc(O)c(Cl)cc12.
What is the InChIKey of (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
The InChIKey is JUVSAARWYHUFOL-VMCBNCGMSA-N. The full InChI is InChI=1S/C19H26ClN3O2S/c1-26-7-5-22-12-14(11-21)17-10-19(3-4-23-17)15-9-16(20)18(24)8-13(15)2-6-25-19/h8-9,11-12,17,23-24H,2-7,10,21H2,1H3/b14-11+,22-12+/t17-,19?/m0/s1.
What are the key properties of (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
(2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol has a molecular weight of 395.96 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2'-[(Z)-1-amino-3-(2-methylsulfanylethylimino)prop-1-en-2-yl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol is sourced from PubChem (CID 168912527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).