(3S,5R)-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)adamantan-1-ol

C21H26BN3O2 — CID 158287907

IUPAC(3S,5R)-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)adamantan-1-ol
SMILESCCN1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O
InChIInChI=1S/C21H26BN3O2/c1-2-25-22(27)16-11-23-17-5-3-4-15(17)19(16)20(24-25)18-13-6-12-7-14(18)10-21(26,8-12)9-13/h3-4,11-14,18,26-27H,2,5-10H2,1H3/t12?,13-,14+,18?,21?
InChIKeyYVMDOICMHUPVLP-ZLBVVEMGSA-N
MW363.27 g/mol
LogP1.57
Rot. Bonds2

About (3S,5R)-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)adamantan-1-ol

(3S,5R)-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)adamantan-1-ol (PubChem CID 158287907) has the molecular formula C21H26BN3O2 and a molecular weight of 363.27 g/mol. Its IUPAC name is (3S,5R)-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)adamantan-1-ol.

Molecular Properties

Compound Name(3S,5R)-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)adamantan-1-ol
PubChem CID158287907
Molecular FormulaC21H26BN3O2
Molecular Weight363.27 g/mol
Exact Mass363.21
IUPAC Name(3S,5R)-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)adamantan-1-ol
SMILESCCN1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O
InChIInChI=1S/C21H26BN3O2/c1-2-25-22(27)16-11-23-17-5-3-4-15(17)19(16)20(24-25)18-13-6-12-7-14(18)10-21(26,8-12)9-13/h3-4,11-14,18,26-27H,2,5-10H2,1H3/t12?,13-,14+,18?,21?
InChIKeyYVMDOICMHUPVLP-ZLBVVEMGSA-N
XLogP1.57
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R)-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)adamantan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-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)adamantan-1-ol?
The IUPAC name of (3S,5R)-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)adamantan-1-ol (CID 158287907) is (3S,5R)-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)adamantan-1-ol.
What is the SMILES notation for (3S,5R)-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)adamantan-1-ol?
The canonical SMILES for (3S,5R)-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)adamantan-1-ol is CCN1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O.
What is the InChIKey of (3S,5R)-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)adamantan-1-ol?
The InChIKey is YVMDOICMHUPVLP-ZLBVVEMGSA-N. The full InChI is InChI=1S/C21H26BN3O2/c1-2-25-22(27)16-11-23-17-5-3-4-15(17)19(16)20(24-25)18-13-6-12-7-14(18)10-21(26,8-12)9-13/h3-4,11-14,18,26-27H,2,5-10H2,1H3/t12?,13-,14+,18?,21?.
What are the key properties of (3S,5R)-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)adamantan-1-ol?
(3S,5R)-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)adamantan-1-ol has a molecular weight of 363.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-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)adamantan-1-ol is sourced from PubChem (CID 158287907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).