(2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol

C16H22ClN3O2 — CID 168912610

IUPAC(2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
SMILESCN/C=C(\N)[C@@H]1CC2(CCN1)OCCc1cc(O)c(Cl)cc12
InChIInChI=1S/C16H22ClN3O2/c1-19-9-13(18)14-8-16(3-4-20-14)11-7-12(17)15(21)6-10(11)2-5-22-16/h6-7,9,14,19-21H,2-5,8,18H2,1H3/b13-9-/t14-,16?/m0/s1
InChIKeyCBZOKYPWMIXROJ-DHUMPYCUSA-N
MW323.82 g/mol
LogP1.59
Rot. Bonds2

About (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol

(2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol (PubChem CID 168912610) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol.

Molecular Properties

Compound Name(2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
PubChem CID168912610
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
SMILESCN/C=C(\N)[C@@H]1CC2(CCN1)OCCc1cc(O)c(Cl)cc12
InChIInChI=1S/C16H22ClN3O2/c1-19-9-13(18)14-8-16(3-4-20-14)11-7-12(17)15(21)6-10(11)2-5-22-16/h6-7,9,14,19-21H,2-5,8,18H2,1H3/b13-9-/t14-,16?/m0/s1
InChIKeyCBZOKYPWMIXROJ-DHUMPYCUSA-N
XLogP1.59
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
The IUPAC name of (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol (CID 168912610) is (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol.
What is the SMILES notation for (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
The canonical SMILES for (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol is CN/C=C(\N)[C@@H]1CC2(CCN1)OCCc1cc(O)c(Cl)cc12.
What is the InChIKey of (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
The InChIKey is CBZOKYPWMIXROJ-DHUMPYCUSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-19-9-13(18)14-8-16(3-4-20-14)11-7-12(17)15(21)6-10(11)2-5-22-16/h6-7,9,14,19-21H,2-5,8,18H2,1H3/b13-9-/t14-,16?/m0/s1.
What are the key properties of (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol?
(2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol has a molecular weight of 323.82 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chlorospiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol is sourced from PubChem (CID 168912610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).