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

C20H25BN4O2 — CID 159005534

IUPAC4-(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
SMILESCCN1N=C(C2C3CC4CC2CC(O)(C4)C3)c2c(cnc3[nH]ccc23)B1O
InChIInChI=1S/C20H25BN4O2/c1-2-25-21(27)15-10-23-19-14(3-4-22-19)17(15)18(24-25)16-12-5-11-6-13(16)9-20(26,7-11)8-12/h3-4,10-13,16,26-27H,2,5-9H2,1H3,(H,22,23)
InChIKeyJRWHNGGQXOLSED-UHFFFAOYSA-N
MW364.26 g/mol
LogP1.48
Rot. Bonds2

About 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

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 (PubChem CID 159005534) has the molecular formula C20H25BN4O2 and a molecular weight of 364.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID159005534
Molecular FormulaC20H25BN4O2
Molecular Weight364.26 g/mol
Exact Mass364.21
IUPAC Name4-(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
SMILESCCN1N=C(C2C3CC4CC2CC(O)(C4)C3)c2c(cnc3[nH]ccc23)B1O
InChIInChI=1S/C20H25BN4O2/c1-2-25-21(27)15-10-23-19-14(3-4-22-19)17(15)18(24-25)16-12-5-11-6-13(16)9-20(26,7-11)8-12/h3-4,10-13,16,26-27H,2,5-9H2,1H3,(H,22,23)
InChIKeyJRWHNGGQXOLSED-UHFFFAOYSA-N
XLogP1.48
TPSA84.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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
(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
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,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
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-(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
(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
4,4-dimethyl-9-[(1S,3R)-5-methyl-2-adamantyl]-3-oxa-7,8,16-triaza-2-boratetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),8,10,12,15-pentaene;1-[4-(11-ethyl-10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;N-[3-(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)cyclobutyl]propane-1-sulfonamide;1-[4-(10-hydroxy-11-methyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide;1-[4-(10-hydroxy-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclohexyl]-N-methylmethanesulfonamide
CID 167584390
4-[[5-(nitrosomethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]adamantan-1-ol
CID 90743712
(2S,5R,6S,7S)-6-(4,4-dimethyl-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)tetracyclo[5.3.0.02,5.03,9]decan-3-ol
CID 163993129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1N=C(C2C3CC4CC2CC(O)(C4)C3)c2c(cnc3[nH]ccc23)B1O.
What is the InChIKey of 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?
The InChIKey is JRWHNGGQXOLSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN4O2/c1-2-25-21(27)15-10-23-19-14(3-4-22-19)17(15)18(24-25)16-12-5-11-6-13(16)9-20(26,7-11)8-12/h3-4,10-13,16,26-27H,2,5-9H2,1H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 364.26 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159005534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).