7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol

C25H26N4O — CID 123136927

IUPAC7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol
SMILESCC(C)(C)c1ncc2nc3c4cc5cccc(O)c5cc4cc(C(C)(C)C)n3c2n1
InChIInChI=1S/C25H26N4O/c1-24(2,3)20-12-15-11-16-14(8-7-9-19(16)30)10-17(15)21-27-18-13-26-23(25(4,5)6)28-22(18)29(20)21/h7-13,30H,1-6H3
InChIKeyYJARZKHXCSGMBV-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.88
Rot. Bonds

About 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol

7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol (PubChem CID 123136927) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol.

Molecular Properties

Compound Name7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol
PubChem CID123136927
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol
SMILESCC(C)(C)c1ncc2nc3c4cc5cccc(O)c5cc4cc(C(C)(C)C)n3c2n1
InChIInChI=1S/C25H26N4O/c1-24(2,3)20-12-15-11-16-14(8-7-9-19(16)30)10-17(15)21-27-18-13-26-23(25(4,5)6)28-22(18)29(20)21/h7-13,30H,1-6H3
InChIKeyYJARZKHXCSGMBV-UHFFFAOYSA-N
XLogP5.88
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol?
The IUPAC name of 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol (CID 123136927) is 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol.
What is the SMILES notation for 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol?
The canonical SMILES for 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol is CC(C)(C)c1ncc2nc3c4cc5cccc(O)c5cc4cc(C(C)(C)C)n3c2n1.
What is the InChIKey of 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol?
The InChIKey is YJARZKHXCSGMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-24(2,3)20-12-15-11-16-14(8-7-9-19(16)30)10-17(15)21-27-18-13-26-23(25(4,5)6)28-22(18)29(20)21/h7-13,30H,1-6H3.
What are the key properties of 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol?
7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol has a molecular weight of 398.51 g/mol, XLogP of 5.88, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-ditert-butyl-3,6,8,10-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-16-ol is sourced from PubChem (CID 123136927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).