(3S,5R)-4-(10-hydroxy-11-propan-2-yl-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 160664877

IUPAC(3S,5R)-4-(10-hydroxy-11-propan-2-yl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESCC(C)N1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O
InChIInChI=1S/C22H28BN3O2/c1-12(2)26-23(28)17-11-24-18-5-3-4-16(18)20(17)21(25-26)19-14-6-13-7-15(19)10-22(27,8-13)9-14/h3-4,11-15,19,27-28H,5-10H2,1-2H3/t13?,14-,15+,19?,22?
InChIKeyGDELKYPUVQBOKK-MRCPVMOPSA-N
MW377.30 g/mol
LogP1.95
Rot. Bonds2

About (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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-(10-hydroxy-11-propan-2-yl-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 160664877) has the molecular formula C22H28BN3O2 and a molecular weight of 377.30 g/mol. Its IUPAC name is (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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-(10-hydroxy-11-propan-2-yl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
PubChem CID160664877
Molecular FormulaC22H28BN3O2
Molecular Weight377.30 g/mol
Exact Mass377.23
IUPAC Name(3S,5R)-4-(10-hydroxy-11-propan-2-yl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESCC(C)N1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O
InChIInChI=1S/C22H28BN3O2/c1-12(2)26-23(28)17-11-24-18-5-3-4-16(18)20(17)21(25-26)19-14-6-13-7-15(19)10-22(27,8-13)9-14/h3-4,11-15,19,27-28H,5-10H2,1-2H3/t13?,14-,15+,19?,22?
InChIKeyGDELKYPUVQBOKK-MRCPVMOPSA-N
XLogP1.95
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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-(10-hydroxy-11-propan-2-yl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol (CID 160664877) is (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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-(10-hydroxy-11-propan-2-yl-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-(10-hydroxy-11-propan-2-yl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol is CC(C)N1N=C(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c(cnc3c2C=CC3)B1O.
What is the InChIKey of (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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 GDELKYPUVQBOKK-MRCPVMOPSA-N. The full InChI is InChI=1S/C22H28BN3O2/c1-12(2)26-23(28)17-11-24-18-5-3-4-16(18)20(17)21(25-26)19-14-6-13-7-15(19)10-22(27,8-13)9-14/h3-4,11-15,19,27-28H,5-10H2,1-2H3/t13?,14-,15+,19?,22?.
What are the key properties of (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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-(10-hydroxy-11-propan-2-yl-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 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-(10-hydroxy-11-propan-2-yl-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 160664877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).