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

C21H26BN3O — CID 158287906

IUPAC(3R,5S)-4-(10,11-dimethyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESCB1c2cnc3c(c2C(C2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)=NN1C)C=CC3
InChIInChI=1S/C21H26BN3O/c1-22-16-11-23-17-5-3-4-15(17)19(16)20(24-25(22)2)18-13-6-12-7-14(18)10-21(26,8-12)9-13/h3-4,11-14,18,26H,5-10H2,1-2H3/t12?,13-,14+,18?,21?
InChIKeyVVNYVJRLDDNFRV-ZLBVVEMGSA-N
MW347.27 g/mol
LogP2.32
Rot. Bonds1

About (3R,5S)-4-(10,11-dimethyl-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-(10,11-dimethyl-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 158287906) has the molecular formula C21H26BN3O and a molecular weight of 347.27 g/mol. Its IUPAC name is (3R,5S)-4-(10,11-dimethyl-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-(10,11-dimethyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
PubChem CID158287906
Molecular FormulaC21H26BN3O
Molecular Weight347.27 g/mol
Exact Mass347.22
IUPAC Name(3R,5S)-4-(10,11-dimethyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol
SMILESCB1c2cnc3c(c2C(C2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)=NN1C)C=CC3
InChIInChI=1S/C21H26BN3O/c1-22-16-11-23-17-5-3-4-15(17)19(16)20(24-25(22)2)18-13-6-12-7-14(18)10-21(26,8-12)9-13/h3-4,11-14,18,26H,5-10H2,1-2H3/t12?,13-,14+,18?,21?
InChIKeyVVNYVJRLDDNFRV-ZLBVVEMGSA-N
XLogP2.32
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-(10,11-dimethyl-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-(10,11-dimethyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol (CID 158287906) is (3R,5S)-4-(10,11-dimethyl-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-(10,11-dimethyl-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-(10,11-dimethyl-7,11,12-triaza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)adamantan-1-ol is CB1c2cnc3c(c2C(C2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)=NN1C)C=CC3.
What is the InChIKey of (3R,5S)-4-(10,11-dimethyl-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 VVNYVJRLDDNFRV-ZLBVVEMGSA-N. The full InChI is InChI=1S/C21H26BN3O/c1-22-16-11-23-17-5-3-4-15(17)19(16)20(24-25(22)2)18-13-6-12-7-14(18)10-21(26,8-12)9-13/h3-4,11-14,18,26H,5-10H2,1-2H3/t12?,13-,14+,18?,21?.
What are the key properties of (3R,5S)-4-(10,11-dimethyl-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-(10,11-dimethyl-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 347.27 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-(10,11-dimethyl-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 158287906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).