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]hexan-1-one

C29H35N9O4 — CID 146328144

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]hexan-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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]hexan-1-one (PubChem CID 146328144) has the molecular formula C29H35N9O4 and a molecular weight of 573.66 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]hexan-1-one.

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]hexan-1-one
• PubChem CID: 146328144
• Molecular Formula: C29H35N9O4
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.28
• 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]hexan-1-one
• SMILES: CCCCC(C(=O)N1CCN(c2ccc(OCCOC)cc2)CC1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
• InChI: InChI=1S/C29H35N9O4/c1-3-4-6-23(28(39)36-14-12-35(13-15-36)20-8-10-21(11-9-20)41-18-17-40-2)37-19-22-25(33-37)32-29(30)38-27(22)31-26(34-38)24-7-5-16-42-24/h5,7-11,16,19,23H,3-4,6,12-15,17-18H2,1-2H3,(H2,30,32,33)
• InChIKey: KOLWRGGKDBVRFK-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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]hexan-1-one?

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]hexan-1-one (CID 146328144) 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]hexan-1-one.

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]hexan-1-one?

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]hexan-1-one is CCCCC(C(=O)N1CCN(c2ccc(OCCOC)cc2)CC1)n1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1.

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]hexan-1-one?

The InChIKey is KOLWRGGKDBVRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O4/c1-3-4-6-23(28(39)36-14-12-35(13-15-36)20-8-10-21(11-9-20)41-18-17-40-2)37-19-22-25(33-37)32-29(30)38-27(22)31-26(34-38)24-7-5-16-42-24/h5,7-11,16,19,23H,3-4,6,12-15,17-18H2,1-2H3,(H2,30,32,33).

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]hexan-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]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]hexan-1-one has a molecular weight of 573.66 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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]hexan-1-one is sourced from PubChem (CID 146328144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).