5,5-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

C25H32BN3O — CID 159435436

IUPAC5,5-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
SMILESCC1(C)COB2c3cnc4c(c3C(C3[C@@H]5CC6C[C@H]3CC(C)(C6)C5)=NN2C1)C=CC4
InChIInChI=1S/C25H32BN3O/c1-24(2)13-29-26(30-14-24)19-12-27-20-6-4-5-18(20)22(19)23(28-29)21-16-7-15-8-17(21)11-25(3,9-15)10-16/h4-5,12,15-17,21H,6-11,13-14H2,1-3H3/t15?,16-,17+,21?,25?
InChIKeyQCUXONLFRSRSEN-GXWBDACFSA-N
MW401.36 g/mol
LogP3.88
Rot. Bonds1

About 5,5-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

5,5-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 (PubChem CID 159435436) has the molecular formula C25H32BN3O and a molecular weight of 401.36 g/mol. Its IUPAC name is 5,5-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.

Molecular Properties

Compound Name5,5-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
PubChem CID159435436
Molecular FormulaC25H32BN3O
Molecular Weight401.36 g/mol
Exact Mass401.26
IUPAC Name5,5-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
SMILESCC1(C)COB2c3cnc4c(c3C(C3[C@@H]5CC6C[C@H]3CC(C)(C6)C5)=NN2C1)C=CC4
InChIInChI=1S/C25H32BN3O/c1-24(2)13-29-26(30-14-24)19-12-27-20-6-4-5-18(20)22(19)23(28-29)21-16-7-15-8-17(21)11-25(3,9-15)10-16/h4-5,12,15-17,21H,6-11,13-14H2,1-3H3/t15?,16-,17+,21?,25?
InChIKeyQCUXONLFRSRSEN-GXWBDACFSA-N
XLogP3.88
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-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 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 5,5-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?
The IUPAC name of 5,5-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 (CID 159435436) is 5,5-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.
What is the SMILES notation for 5,5-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?
The canonical SMILES for 5,5-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 is CC1(C)COB2c3cnc4c(c3C(C3[C@@H]5CC6C[C@H]3CC(C)(C6)C5)=NN2C1)C=CC4.
What is the InChIKey of 5,5-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?
The InChIKey is QCUXONLFRSRSEN-GXWBDACFSA-N. The full InChI is InChI=1S/C25H32BN3O/c1-24(2)13-29-26(30-14-24)19-12-27-20-6-4-5-18(20)22(19)23(28-29)21-16-7-15-8-17(21)11-25(3,9-15)10-16/h4-5,12,15-17,21H,6-11,13-14H2,1-3H3/t15?,16-,17+,21?,25?.
What are the key properties of 5,5-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?
5,5-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 has a molecular weight of 401.36 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-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 is sourced from PubChem (CID 159435436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).