2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate

C62H71N23O10 — CID 157200376

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate (PubChem CID 157200376) has the molecular formula C62H71N23O10 and a molecular weight of 1298.40 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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate.

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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate
• PubChem CID: 157200376
• Molecular Formula: C62H71N23O10
• Molecular Weight: 1298.40 g/mol
• Exact Mass: 1297.58
• IUPAC Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate
• SMILES: CC(C)CC(C(=O)O)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.COC(=O)C(CC(C)C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.COCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3cc4c(nc(N)n5nc(-c6ccco6)nc45)n3)CC2)cc1
• InChI: InChI=1S/C29H35N9O4.C17H19N7O3.C16H17N7O3/c1-19(2)17-23(28(39)36-12-10-35(11-13-36)20-6-8-21(9-7-20)41-16-15-40-3)37-18-22-25(33-37)32-29(30)38-27(22)31-26(34-38)24-5-4-14-42-24;1-9(2)7-11(16(25)26-3)23-8-10-13(21-23)20-17(18)24-15(10)19-14(22-24)12-5-4-6-27-12;1-8(2)6-10(15(24)25)22-7-9-12(20-22)19-16(17)23-14(9)18-13(21-23)11-4-3-5-26-11/h4-9,14,18-19,23H,10-13,15-17H2,1-3H3,(H2,30,32,33);4-6,8-9,11H,7H2,1-3H3,(H2,18,20,21);3-5,7-8,10H,6H2,1-2H3,(H,24,25)(H2,17,19,20)
• InChIKey: AQSOOLVSLMYCFD-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 405.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.40
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate?

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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate (CID 157200376) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate.

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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate?

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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate is CC(C)CC(C(=O)O)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.COC(=O)C(CC(C)C)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.COCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3cc4c(nc(N)n5nc(-c6ccco6)nc45)n3)CC2)cc1.

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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate?

The InChIKey is AQSOOLVSLMYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O4.C17H19N7O3.C16H17N7O3/c1-19(2)17-23(28(39)36-12-10-35(11-13-36)20-6-8-21(9-7-20)41-16-15-40-3)37-18-22-25(33-37)32-29(30)38-27(22)31-26(34-38)24-5-4-14-42-24;1-9(2)7-11(16(25)26-3)23-8-10-13(21-23)20-17(18)24-15(10)19-14(22-24)12-5-4-6-27-12;1-8(2)6-10(15(24)25)22-7-9-12(20-22)19-16(17)23-14(9)18-13(21-23)11-4-3-5-26-11/h4-9,14,18-19,23H,10-13,15-17H2,1-3H3,(H2,30,32,33);4-6,8-9,11H,7H2,1-3H3,(H2,18,20,21);3-5,7-8,10H,6H2,1-2H3,(H,24,25)(H2,17,19,20).

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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate?

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate has a molecular weight of 1298.40 g/mol, XLogP of 7.34, 20 rotatable bonds, 4 hydrogen bond donors, and 31 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(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-4-methylpentan-1-one;2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoic acid;methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-4-methylpentanoate is sourced from PubChem (CID 157200376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).