8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene

C24H22N2 — CID 153466596

IUPAC8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene
SMILESCc1cc2cccc3c4cc(CC(C)(C)C)cc5cnnc(c(c1)c23)c54
InChIInChI=1S/C24H22N2/c1-14-8-16-6-5-7-18-19-11-15(12-24(2,3)4)10-17-13-25-26-23(22(17)19)20(9-14)21(16)18/h5-11,13H,12H2,1-4H3
InChIKeyFWMILXWARFMJPO-UHFFFAOYSA-N
MW338.45 g/mol
LogP6.42
Rot. Bonds1

About 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene

8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene (PubChem CID 153466596) has the molecular formula C24H22N2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene.

Molecular Properties

Compound Name8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene
PubChem CID153466596
Molecular FormulaC24H22N2
Molecular Weight338.45 g/mol
Exact Mass338.18
IUPAC Name8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene
SMILESCc1cc2cccc3c4cc(CC(C)(C)C)cc5cnnc(c(c1)c23)c54
InChIInChI=1S/C24H22N2/c1-14-8-16-6-5-7-18-19-11-15(12-24(2,3)4)10-17-13-25-26-23(22(17)19)20(9-14)21(16)18/h5-11,13H,12H2,1-4H3
InChIKeyFWMILXWARFMJPO-UHFFFAOYSA-N
XLogP6.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene?
The IUPAC name of 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene (CID 153466596) is 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene.
What is the SMILES notation for 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene?
The canonical SMILES for 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene is Cc1cc2cccc3c4cc(CC(C)(C)C)cc5cnnc(c(c1)c23)c54.
What is the InChIKey of 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene?
The InChIKey is FWMILXWARFMJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2/c1-14-8-16-6-5-7-18-19-11-15(12-24(2,3)4)10-17-13-25-26-23(22(17)19)20(9-14)21(16)18/h5-11,13H,12H2,1-4H3.
What are the key properties of 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene?
8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene has a molecular weight of 338.45 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylpropyl)-17-methyl-3,4-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11,13,15(19),16-decaene is sourced from PubChem (CID 153466596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).