4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide

C20H19N9O — CID 10972594

About 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide

4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide (PubChem CID 10972594) has the molecular formula C20H19N9O and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide
• PubChem CID: 10972594
• Molecular Formula: C20H19N9O
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.17
• IUPAC Name: 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
• InChI: InChI=1S/C20H19N9O/c21-16(22)13-7-5-12(6-8-13)3-1-9-28-18-14(11-24-28)19-25-17(15-4-2-10-30-15)27-29(19)20(23)26-18/h2,4-8,10-11H,1,3,9H2,(H3,21,22)(H2,23,26)
• InChIKey: ZCGAZJGHUJYERE-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 149.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide?

The IUPAC name of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide (CID 10972594) is 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide.

What is the SMILES notation for 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide?

The canonical SMILES for 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.

What is the InChIKey of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide?

The InChIKey is ZCGAZJGHUJYERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O/c21-16(22)13-7-5-12(6-8-13)3-1-9-28-18-14(11-24-28)19-25-17(15-4-2-10-30-15)27-29(19)20(23)26-18/h2,4-8,10-11H,1,3,9H2,(H3,21,22)(H2,23,26).

What are the key properties of 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide?

4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide has a molecular weight of 401.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide is sourced from PubChem (CID 10972594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).