4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione

C28H21N3O2 — CID 163892373

About 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione

4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione (PubChem CID 163892373) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione.

Molecular Properties

• Compound Name: 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
• PubChem CID: 163892373
• Molecular Formula: C28H21N3O2
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.16
• IUPAC Name: 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
• SMILES: CC(C)N(c1ccccc1)c1ccc2c(=O)c3cncc4c(=O)c5ccccc5n(c2c1)c43
• InChI: InChI=1S/C28H21N3O2/c1-17(2)30(18-8-4-3-5-9-18)19-12-13-21-25(14-19)31-24-11-7-6-10-20(24)27(32)22-15-29-16-23(26(22)31)28(21)33/h3-17H,1-2H3
• InChIKey: QCQIKOJXRPGZIT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 54.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

The IUPAC name of 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione (CID 163892373) is 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione.

What is the SMILES notation for 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

The canonical SMILES for 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione is CC(C)N(c1ccccc1)c1ccc2c(=O)c3cncc4c(=O)c5ccccc5n(c2c1)c43.

What is the InChIKey of 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

The InChIKey is QCQIKOJXRPGZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-17(2)30(18-8-4-3-5-9-18)19-12-13-21-25(14-19)31-24-11-7-6-10-20(24)27(32)22-15-29-16-23(26(22)31)28(21)33/h3-17H,1-2H3.

What are the key properties of 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione?

4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione has a molecular weight of 431.50 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-propan-2-ylanilino)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 163892373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).