4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol

C18H21BN4O2 — CID 155724228

IUPAC4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESOB1NN=C(C2C3CC4CC2CC(O)(C4)C3)c2c1cnc1[nH]ccc21
InChIInChI=1S/C18H21BN4O2/c24-18-5-9-3-10(6-18)14(11(4-9)7-18)16-15-12-1-2-20-17(12)21-8-13(15)19(25)23-22-16/h1-2,8-11,14,23-25H,3-7H2,(H,20,21)
InChIKeyPRLKBSBVEVBNOB-UHFFFAOYSA-N
MW336.20 g/mol
LogP0.74
Rot. Bonds1

About 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol

4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol (PubChem CID 155724228) has the molecular formula C18H21BN4O2 and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol.

Molecular Properties

Compound Name4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
PubChem CID155724228
Molecular FormulaC18H21BN4O2
Molecular Weight336.20 g/mol
Exact Mass336.18
IUPAC Name4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESOB1NN=C(C2C3CC4CC2CC(O)(C4)C3)c2c1cnc1[nH]ccc21
InChIInChI=1S/C18H21BN4O2/c24-18-5-9-3-10(6-18)14(11(4-9)7-18)16-15-12-1-2-20-17(12)21-8-13(15)19(25)23-22-16/h1-2,8-11,14,23-25H,3-7H2,(H,20,21)
InChIKeyPRLKBSBVEVBNOB-UHFFFAOYSA-N
XLogP0.74
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol with MolForge

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Related Compounds

4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-7-iodo-3-methylbicyclo[3.3.1]nonan-1-ol
CID 174022721
4-(11-ethyl-10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159005534
4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
CID 159264472
4-(3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaen-9-yl)adamantan-1-ol
CID 159119262
(1R,3S,5S,7R)-4-(10-hydroxy-11-methyl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3,7-dimethylbicyclo[3.3.1]nonan-1-ol
CID 163410951
ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide
CID 155724250
(3R,5S)-4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66726973
4-(3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)adamantan-1-ol
CID 66727116
9-(5-methyl-2-adamantyl)-3-oxa-7,8,14,16-tetraza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene
CID 167586094
4-[[5-(nitrosomethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]adamantan-1-ol
CID 90743712
4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 67998252
(1R,3R,4R,5S)-4-(10-hydroxy-11-propan-2-yl-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)-3-methylbicyclo[3.2.1]octan-1-ol
CID 174022738

Frequently Asked Questions

What is the IUPAC name of 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?
The IUPAC name of 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol (CID 155724228) is 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol.
What is the SMILES notation for 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?
The canonical SMILES for 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol is OB1NN=C(C2C3CC4CC2CC(O)(C4)C3)c2c1cnc1[nH]ccc21.
What is the InChIKey of 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?
The InChIKey is PRLKBSBVEVBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN4O2/c24-18-5-9-3-10(6-18)14(11(4-9)7-18)16-15-12-1-2-20-17(12)21-8-13(15)19(25)23-22-16/h1-2,8-11,14,23-25H,3-7H2,(H,20,21).
What are the key properties of 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?
4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol has a molecular weight of 336.20 g/mol, XLogP of 0.74, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol is sourced from PubChem (CID 155724228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).