(Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine

C17H26BClN4O — CID 168912662

IUPAC(Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine
SMILESCN/C=C(\NN)[C@@H]1CC2(CCB(O)c3cc(Cl)ccc32)C[C@H](C)N1
InChIInChI=1S/C17H26BClN4O/c1-11-8-17(9-15(22-11)16(23-20)10-21-2)5-6-18(24)14-7-12(19)3-4-13(14)17/h3-4,7,10-11,15,21-24H,5-6,8-9,20H2,1-2H3/b16-10-/t11-,15-,17?/m0/s1
InChIKeyWFKFYTKFDQFSHW-IIDLJTTASA-N
MW348.69 g/mol
LogP0.84
Rot. Bonds3

About (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine

(Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine (PubChem CID 168912662) has the molecular formula C17H26BClN4O and a molecular weight of 348.69 g/mol. Its IUPAC name is (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine.

Molecular Properties

Compound Name(Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine
PubChem CID168912662
Molecular FormulaC17H26BClN4O
Molecular Weight348.69 g/mol
Exact Mass348.19
IUPAC Name(Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine
SMILESCN/C=C(\NN)[C@@H]1CC2(CCB(O)c3cc(Cl)ccc32)C[C@H](C)N1
InChIInChI=1S/C17H26BClN4O/c1-11-8-17(9-15(22-11)16(23-20)10-21-2)5-6-18(24)14-7-12(19)3-4-13(14)17/h3-4,7,10-11,15,21-24H,5-6,8-9,20H2,1-2H3/b16-10-/t11-,15-,17?/m0/s1
InChIKeyWFKFYTKFDQFSHW-IIDLJTTASA-N
XLogP0.84
TPSA82.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.69
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine?
The IUPAC name of (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine (CID 168912662) is (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine.
What is the SMILES notation for (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine?
The canonical SMILES for (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine is CN/C=C(\NN)[C@@H]1CC2(CCB(O)c3cc(Cl)ccc32)C[C@H](C)N1.
What is the InChIKey of (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine?
The InChIKey is WFKFYTKFDQFSHW-IIDLJTTASA-N. The full InChI is InChI=1S/C17H26BClN4O/c1-11-8-17(9-15(22-11)16(23-20)10-21-2)5-6-18(24)14-7-12(19)3-4-13(14)17/h3-4,7,10-11,15,21-24H,5-6,8-9,20H2,1-2H3/b16-10-/t11-,15-,17?/m0/s1.
What are the key properties of (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine?
(Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine has a molecular weight of 348.69 g/mol, XLogP of 0.84, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2'S,6'S)-7-chloro-1-hydroxy-6'-methylspiro[2,3-dihydro-1-benzoborinine-4,4'-piperidine]-2'-yl]-2-hydrazinyl-N-methylethenamine is sourced from PubChem (CID 168912662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).