11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C25H24N2 — CID 146426414

About 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 146426414) has the molecular formula C25H24N2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 146426414
• Molecular Formula: C25H24N2
• Molecular Weight: 352.48 g/mol
• Exact Mass: 352.19
• IUPAC Name: 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: CCCC(C)(C)c1ccc2c3ccccc3c3nc4ccccc4n3c2c1
• InChI: InChI=1S/C25H24N2/c1-4-15-25(2,3)17-13-14-19-18-9-5-6-10-20(18)24-26-21-11-7-8-12-22(21)27(24)23(19)16-17/h5-14,16H,4,15H2,1-3H3
• InChIKey: KFFPYDURBUOKHO-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.48
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 146426414) is 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is CCCC(C)(C)c1ccc2c3ccccc3c3nc4ccccc4n3c2c1.

What is the InChIKey of 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is KFFPYDURBUOKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2/c1-4-15-25(2,3)17-13-14-19-18-9-5-6-10-20(18)24-26-21-11-7-8-12-22(21)27(24)23(19)16-17/h5-14,16H,4,15H2,1-3H3.

What are the key properties of 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 352.48 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-methylpentan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 146426414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).