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

C12H14BN3O2 — CID 156713660

IUPAC5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESOB1OC2(CCNCC2)c2c1cnc1[nH]ccc21
InChIInChI=1S/C12H14BN3O2/c17-13-9-7-16-11-8(1-4-15-11)10(9)12(18-13)2-5-14-6-3-12/h1,4,7,14,17H,2-3,5-6H2,(H,15,16)
InChIKeyLIDPSIYXLDZAEC-UHFFFAOYSA-N
MW243.07 g/mol
LogP-0.14
Rot. Bonds

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

5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] (PubChem CID 156713660) has the molecular formula C12H14BN3O2 and a molecular weight of 243.07 g/mol. Its IUPAC name is 5-hydroxyspiro[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-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
PubChem CID156713660
Molecular FormulaC12H14BN3O2
Molecular Weight243.07 g/mol
Exact Mass243.12
IUPAC Name5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESOB1OC2(CCNCC2)c2c1cnc1[nH]ccc21
InChIInChI=1S/C12H14BN3O2/c17-13-9-7-16-11-8(1-4-15-11)10(9)12(18-13)2-5-14-6-3-12/h1,4,7,14,17H,2-3,5-6H2,(H,15,16)
InChIKeyLIDPSIYXLDZAEC-UHFFFAOYSA-N
XLogP-0.14
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-hydroxyspiro[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

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
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 156713665
CID 156713665
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
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
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'-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
CID 156713725
CID 156713725
CID 156713812
CID 156713812
CID 156713575
CID 156713575
CID 156713645
CID 156713645
CID 156713720
CID 156713720

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyspiro[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-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] (CID 156713660) is 5-hydroxyspiro[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-hydroxyspiro[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-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine] is OB1OC2(CCNCC2)c2c1cnc1[nH]ccc21.
What is the InChIKey of 5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
The InChIKey is LIDPSIYXLDZAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN3O2/c17-13-9-7-16-11-8(1-4-15-11)10(9)12(18-13)2-5-14-6-3-12/h1,4,7,14,17H,2-3,5-6H2,(H,15,16).
What are the key properties of 5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]?
5-hydroxyspiro[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 243.07 g/mol, XLogP of -0.14, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyspiro[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 156713660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).