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]

C18H24BN3O4S — CID 156713701

IUPAC1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESO=S(=O)(C1CCCCC1)N1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C18H24BN3O4S/c23-19-15-12-21-17-14(6-9-20-17)16(15)18(26-19)7-10-22(11-8-18)27(24,25)13-4-2-1-3-5-13/h6,9,12-13,23H,1-5,7-8,10-11H2,(H,20,21)
InChIKeyAKCPVDBLMVLHSW-UHFFFAOYSA-N
MW389.29 g/mol
LogP1.23
Rot. Bonds2

About 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]

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] (PubChem CID 156713701) has the molecular formula C18H24BN3O4S and a molecular weight of 389.29 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
PubChem CID156713701
Molecular FormulaC18H24BN3O4S
Molecular Weight389.29 g/mol
Exact Mass389.16
IUPAC Name1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
SMILESO=S(=O)(C1CCCCC1)N1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12
InChIInChI=1S/C18H24BN3O4S/c23-19-15-12-21-17-14(6-9-20-17)16(15)18(26-19)7-10-22(11-8-18)27(24,25)13-4-2-1-3-5-13/h6,9,12-13,23H,1-5,7-8,10-11H2,(H,20,21)
InChIKeyAKCPVDBLMVLHSW-UHFFFAOYSA-N
XLogP1.23
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is O=S(=O)(C1CCCCC1)N1CCC2(CC1)OB(O)c1cnc3[nH]ccc3c12.
What is the InChIKey of 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]?
The InChIKey is AKCPVDBLMVLHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O4S/c23-19-15-12-21-17-14(6-9-20-17)16(15)18(26-19)7-10-22(11-8-18)27(24,25)13-4-2-1-3-5-13/h6,9,12-13,23H,1-5,7-8,10-11H2,(H,20,21).
What are the key properties of 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]?
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] has a molecular weight of 389.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 156713701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).