6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene

C27H28N2O — CID 132849954

IUPAC6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCc1cc3c(cnc4ccccc43)nc1-2
InChIInChI=1S/C27H28N2O/c1-26(2,3)17-12-20-24-16(15-30-25(20)21(13-17)27(4,5)6)11-19-18-9-7-8-10-22(18)28-14-23(19)29-24/h7-14H,15H2,1-6H3
InChIKeyGIQZGOOLUSXAJJ-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.94
Rot. Bonds

About 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene

6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene (PubChem CID 132849954) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene.

Molecular Properties

Compound Name6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
PubChem CID132849954
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCc1cc3c(cnc4ccccc43)nc1-2
InChIInChI=1S/C27H28N2O/c1-26(2,3)17-12-20-24-16(15-30-25(20)21(13-17)27(4,5)6)11-19-18-9-7-8-10-22(18)28-14-23(19)29-24/h7-14H,15H2,1-6H3
InChIKeyGIQZGOOLUSXAJJ-UHFFFAOYSA-N
XLogP6.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The IUPAC name of 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene (CID 132849954) is 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene.
What is the SMILES notation for 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The canonical SMILES for 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCc1cc3c(cnc4ccccc43)nc1-2.
What is the InChIKey of 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The InChIKey is GIQZGOOLUSXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-26(2,3)17-12-20-24-16(15-30-25(20)21(13-17)27(4,5)6)11-19-18-9-7-8-10-22(18)28-14-23(19)29-24/h7-14H,15H2,1-6H3.
What are the key properties of 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene has a molecular weight of 396.53 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene is sourced from PubChem (CID 132849954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).