5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]

C18H18BN3O2S — CID 156713799

IUPAC5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESOB1OC2(CCN(Sc3ccccc3)CC2)c2c1cnc1[nH]ccc21
InChIInChI=1S/C18H18BN3O2S/c23-19-15-12-21-17-14(6-9-20-17)16(15)18(24-19)7-10-22(11-8-18)25-13-4-2-1-3-5-13/h1-6,9,12,23H,7-8,10-11H2,(H,20,21)
InChIKeyGNHIYAUXNCHOLN-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.28
Rot. Bonds2

About 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]

5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] (PubChem CID 156713799) has the molecular formula C18H18BN3O2S and a molecular weight of 351.24 g/mol. Its IUPAC name is 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine].

Molecular Properties

Compound Name5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
PubChem CID156713799
Molecular FormulaC18H18BN3O2S
Molecular Weight351.24 g/mol
Exact Mass351.12
IUPAC Name5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESOB1OC2(CCN(Sc3ccccc3)CC2)c2c1cnc1[nH]ccc21
InChIInChI=1S/C18H18BN3O2S/c23-19-15-12-21-17-14(6-9-20-17)16(15)18(24-19)7-10-22(11-8-18)25-13-4-2-1-3-5-13/h1-6,9,12,23H,7-8,10-11H2,(H,20,21)
InChIKeyGNHIYAUXNCHOLN-UHFFFAOYSA-N
XLogP2.28
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] with MolForge

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Related Compounds

5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713660
N-[2-(5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]-1'-yl)ethylsulfanyl]methanamine
CID 156713806
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759
1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713701
1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
CID 156713716
CID 156713725
CID 156713725
5-hydroxy-3',3'-dipropylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,1'-cyclobutane]
CID 156713607
CID 156713812
CID 156713812
CID 156713665
CID 156713665
CID 156713575
CID 156713575
CID 156713645
CID 156713645
CID 156713720
CID 156713720

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
The IUPAC name of 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] (CID 156713799) is 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine].
What is the SMILES notation for 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
The canonical SMILES for 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] is OB1OC2(CCN(Sc3ccccc3)CC2)c2c1cnc1[nH]ccc21.
What is the InChIKey of 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
The InChIKey is GNHIYAUXNCHOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O2S/c23-19-15-12-21-17-14(6-9-20-17)16(15)18(24-19)7-10-22(11-8-18)25-13-4-2-1-3-5-13/h1-6,9,12,23H,7-8,10-11H2,(H,20,21).
What are the key properties of 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] has a molecular weight of 351.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] is sourced from PubChem (CID 156713799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).