7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane

C24H32N4O — CID 143412945

About 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane

7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane (PubChem CID 143412945) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane.

Molecular Properties

• Compound Name: 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane
• PubChem CID: 143412945
• Molecular Formula: C24H32N4O
• Molecular Weight: 392.55 g/mol
• Exact Mass: 392.26
• IUPAC Name: 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane
• SMILES: CC.CCCC1(CCC)C(=O)Nc2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
• InChI: InChI=1S/C22H26N4O.C2H6/c1-3-8-22(9-4-2)16-11-17-15(10-18(16)25-21(22)27)14-7-5-6-13-12-23-26-19(13)20(14)24-17;1-2/h10-12,24H,3-9H2,1-2H3,(H,23,26)(H,25,27);1-2H3
• InChIKey: CZCXUJFZQCJGTG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 73.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane?

The IUPAC name of 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane (CID 143412945) is 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane.

What is the SMILES notation for 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane?

The canonical SMILES for 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane is CC.CCCC1(CCC)C(=O)Nc2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.

What is the InChIKey of 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane?

The InChIKey is CZCXUJFZQCJGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.C2H6/c1-3-8-22(9-4-2)16-11-17-15(10-18(16)25-21(22)27)14-7-5-6-13-12-23-26-19(13)20(14)24-17;1-2/h10-12,24H,3-9H2,1-2H3,(H,23,26)(H,25,27);1-2H3.

What are the key properties of 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane?

7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane has a molecular weight of 392.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane is sourced from PubChem (CID 143412945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).