2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide

C25H21N9O2 — CID 157022609

About 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide

2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 157022609) has the molecular formula C25H21N9O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 157022609
• Molecular Formula: C25H21N9O2
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: CC(C(=O)NCc1cccnc1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
• InChI: InChI=1S/C25H21N9O2/c1-25(17-8-3-2-4-9-17,23(35)28-14-16-7-5-11-27-13-16)34-22-18(15-29-34)21-30-20(19-10-6-12-36-19)32-33(21)24(26)31-22/h2-13,15H,14H2,1H3,(H2,26,31)(H,28,35)
• InChIKey: RYIQBAYDKDFGHX-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 142.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide (CID 157022609) is 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide is CC(C(=O)NCc1cccnc1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.

What is the InChIKey of 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is RYIQBAYDKDFGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O2/c1-25(17-8-3-2-4-9-17,23(35)28-14-16-7-5-11-27-13-16)34-22-18(15-29-34)21-30-20(19-10-6-12-36-19)32-33(21)24(26)31-22/h2-13,15H,14H2,1H3,(H2,26,31)(H,28,35).

What are the key properties of 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide?

2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 479.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-2-phenyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 157022609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).