10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C26H44BNO3 — CID 77440563

IUPAC10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCC1CCC2C(C1)OC1CC(C)CC3C4CC(B5OC(C)(C)C(C)(C)O5)CCC4N2C13
InChIInChI=1S/C26H44BNO3/c1-15-7-9-21-22(12-15)29-23-13-16(2)11-19-18-14-17(8-10-20(18)28(21)24(19)23)27-30-25(3,4)26(5,6)31-27/h15-24H,7-14H2,1-6H3
InChIKeyHVBROFZPPOXDCO-UHFFFAOYSA-N
MW429.45 g/mol
LogP5.30
Rot. Bonds1

About 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 77440563) has the molecular formula C26H44BNO3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID77440563
Molecular FormulaC26H44BNO3
Molecular Weight429.45 g/mol
Exact Mass429.34
IUPAC Name10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCC1CCC2C(C1)OC1CC(C)CC3C4CC(B5OC(C)(C)C(C)(C)O5)CCC4N2C13
InChIInChI=1S/C26H44BNO3/c1-15-7-9-21-22(12-15)29-23-13-16(2)11-19-18-14-17(8-10-20(18)28(21)24(19)23)27-30-25(3,4)26(5,6)31-27/h15-24H,7-14H2,1-6H3
InChIKeyHVBROFZPPOXDCO-UHFFFAOYSA-N
XLogP5.30
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 77440563) is 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is CC1CCC2C(C1)OC1CC(C)CC3C4CC(B5OC(C)(C)C(C)(C)O5)CCC4N2C13.
What is the InChIKey of 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is HVBROFZPPOXDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44BNO3/c1-15-7-9-21-22(12-15)29-23-13-16(2)11-19-18-14-17(8-10-20(18)28(21)24(19)23)27-30-25(3,4)26(5,6)31-27/h15-24H,7-14H2,1-6H3.
What are the key properties of 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 429.45 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 77440563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).