(1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol

C17H24ClN3O2 — CID 168912694

IUPAC(1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol
SMILESCN/C=C(\N)[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1ccc(Cl)c(O)c12
InChIInChI=1S/C17H24ClN3O2/c1-10-7-17(8-14(21-10)13(19)9-20-2)15-11(5-6-23-17)3-4-12(18)16(15)22/h3-4,9-10,14,20-22H,5-8,19H2,1-2H3/b13-9-/t10-,14-,17-/m0/s1
InChIKeyZSRYWCFZRXKHQT-JKZUNJBNSA-N
MW337.85 g/mol
LogP1.97
Rot. Bonds2

About (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol

(1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol (PubChem CID 168912694) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol.

Molecular Properties

Compound Name(1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol
PubChem CID168912694
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name(1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol
SMILESCN/C=C(\N)[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1ccc(Cl)c(O)c12
InChIInChI=1S/C17H24ClN3O2/c1-10-7-17(8-14(21-10)13(19)9-20-2)15-11(5-6-23-17)3-4-12(18)16(15)22/h3-4,9-10,14,20-22H,5-8,19H2,1-2H3/b13-9-/t10-,14-,17-/m0/s1
InChIKeyZSRYWCFZRXKHQT-JKZUNJBNSA-N
XLogP1.97
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol?
The IUPAC name of (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol (CID 168912694) is (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol.
What is the SMILES notation for (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol?
The canonical SMILES for (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol is CN/C=C(\N)[C@@H]1C[C@]2(C[C@H](C)N1)OCCc1ccc(Cl)c(O)c12.
What is the InChIKey of (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol?
The InChIKey is ZSRYWCFZRXKHQT-JKZUNJBNSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-10-7-17(8-14(21-10)13(19)9-20-2)15-11(5-6-23-17)3-4-12(18)16(15)22/h3-4,9-10,14,20-22H,5-8,19H2,1-2H3/b13-9-/t10-,14-,17-/m0/s1.
What are the key properties of (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol?
(1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol has a molecular weight of 337.85 g/mol, XLogP of 1.97, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'S,6'S)-2'-[(Z)-1-amino-2-(methylamino)ethenyl]-7-chloro-6'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-8-ol is sourced from PubChem (CID 168912694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).