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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one

C50H52N16O4 — CID 157086852

About 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one

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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one (PubChem CID 157086852) has the molecular formula C50H52N16O4 and a molecular weight of 941.07 g/mol. Its IUPAC name is 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one.

Molecular Properties

• Compound Name: 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one
• PubChem CID: 157086852
• Molecular Formula: C50H52N16O4
• Molecular Weight: 941.07 g/mol
• Exact Mass: 940.44
• IUPAC Name: 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one
• SMILES: CC(C(=O)C[C@@H]1CCCNC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C(=O)C[C@H]1CCCNC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
• InChI: InChI=1S/2C25H26N8O2/c2*1-25(17-8-3-2-4-9-17,20(34)13-16-7-5-11-27-14-16)33-23-18(15-28-33)22-29-21(19-10-6-12-35-19)31-32(22)24(26)30-23/h2*2-4,6,8-10,12,15-16,27H,5,7,11,13-14H2,1H3,(H2,26,30)/t2*16-,25?/m10/s1
• InChIKey: AEEOPVHASVNCHY-VHDFUSIISA-N
• XLogP: 6.08
• TPSA: 258.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.07
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one?

The IUPAC name of 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one (CID 157086852) is 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one.

What is the SMILES notation for 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one?

The canonical SMILES for 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one is CC(C(=O)C[C@@H]1CCCNC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.CC(C(=O)C[C@H]1CCCNC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.

What is the InChIKey of 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one?

The InChIKey is AEEOPVHASVNCHY-VHDFUSIISA-N. The full InChI is InChI=1S/2C25H26N8O2/c2*1-25(17-8-3-2-4-9-17,20(34)13-16-7-5-11-27-14-16)33-23-18(15-28-33)22-29-21(19-10-6-12-35-19)31-32(22)24(26)30-23/h2*2-4,6,8-10,12,15-16,27H,5,7,11,13-14H2,1H3,(H2,26,30)/t2*16-,25?/m10/s1.

What are the key properties of 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one?

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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one has a molecular weight of 941.07 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-phenyl-1-[(3S)-piperidin-3-yl]butan-2-one;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]-3-phenyl-1-[(3R)-piperidin-3-yl]butan-2-one is sourced from PubChem (CID 157086852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).