3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C25H20N4O2 — CID 142900298

About 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 142900298) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• PubChem CID: 142900298
• Molecular Formula: C25H20N4O2
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.16
• IUPAC Name: 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• SMILES: NC1CCC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1
• InChI: InChI=1S/C25H20N4O2/c26-12-9-10-13(11-12)29-17-8-4-2-6-15(17)19-21-20(24(30)28-25(21)31)18-14-5-1-3-7-16(14)27-22(18)23(19)29/h1-8,12-13,27H,9-11,26H2,(H,28,30,31)
• InChIKey: AYAYDLZLAYBMMM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 92.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The IUPAC name of 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 142900298) is 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

What is the SMILES notation for 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The canonical SMILES for 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is NC1CCC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1.

What is the InChIKey of 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The InChIKey is AYAYDLZLAYBMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c26-12-9-10-13(11-12)29-17-8-4-2-6-15(17)19-21-20(24(30)28-25(21)31)18-14-5-1-3-7-16(14)27-22(18)23(19)29/h1-8,12-13,27H,9-11,26H2,(H,28,30,31).

What are the key properties of 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 408.46 g/mol, XLogP of 4.36, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminocyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 142900298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).