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

C22H28BN3O2 — CID 160664878

IUPAC(3R,5S)-4-(10-hydroxy-11-propyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESCCCN1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O
InChIInChI=1S/C22H28BN3O2/c1-2-6-26-23(28)17-12-24-18-5-3-4-16(18)20(17)21(25-26)19-14-7-13-8-15(19)11-22(27,9-13)10-14/h3-4,12-15,19,27-28H,2,5-11H2,1H3/t13?,14-,15+,19?,22?
InChIKeyPEJHQCRSLHJILK-MRCPVMOPSA-N
MW377.30 g/mol
LogP1.96
Rot. Bonds3

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

(3R,5S)-4-(10-hydroxy-11-propyl-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 160664878) has the molecular formula C22H28BN3O2 and a molecular weight of 377.30 g/mol. Its IUPAC name is (3R,5S)-4-(10-hydroxy-11-propyl-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(3R,5S)-4-(10-hydroxy-11-propyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
PubChem CID160664878
Molecular FormulaC22H28BN3O2
Molecular Weight377.30 g/mol
Exact Mass377.23
IUPAC Name(3R,5S)-4-(10-hydroxy-11-propyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESCCCN1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O
InChIInChI=1S/C22H28BN3O2/c1-2-6-26-23(28)17-12-24-18-5-3-4-16(18)20(17)21(25-26)19-14-7-13-8-15(19)11-22(27,9-13)10-14/h3-4,12-15,19,27-28H,2,5-11H2,1H3/t13?,14-,15+,19?,22?
InChIKeyPEJHQCRSLHJILK-MRCPVMOPSA-N
XLogP1.96
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5S)-4-(10-hydroxy-11-propyl-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 (3R,5S)-4-(10-hydroxy-11-propyl-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 (3R,5S)-4-(10-hydroxy-11-propyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol (CID 160664878) is (3R,5S)-4-(10-hydroxy-11-propyl-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 (3R,5S)-4-(10-hydroxy-11-propyl-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 (3R,5S)-4-(10-hydroxy-11-propyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol is CCCN1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O.
What is the InChIKey of (3R,5S)-4-(10-hydroxy-11-propyl-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 PEJHQCRSLHJILK-MRCPVMOPSA-N. The full InChI is InChI=1S/C22H28BN3O2/c1-2-6-26-23(28)17-12-24-18-5-3-4-16(18)20(17)21(25-26)19-14-7-13-8-15(19)11-22(27,9-13)10-14/h3-4,12-15,19,27-28H,2,5-11H2,1H3/t13?,14-,15+,19?,22?.
What are the key properties of (3R,5S)-4-(10-hydroxy-11-propyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol?
(3R,5S)-4-(10-hydroxy-11-propyl-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 377.30 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-(10-hydroxy-11-propyl-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 160664878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).