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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone

C35H38N10O3 — CID 146328125

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone (PubChem CID 146328125) has the molecular formula C35H38N10O3 and a molecular weight of 646.76 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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone.

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 146328125
• Molecular Formula: C35H38N10O3
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.31
• 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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone
• SMILES: Nc1nc2c(cnn2C(C(=O)N2CCN(c3ccc(OCCCN4CCCC4)cc3)CC2)c2ccccc2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C35H38N10O3/c36-35-39-33-28(32-38-31(40-45(32)35)29-10-6-22-48-29)24-37-44(33)30(25-8-2-1-3-9-25)34(46)43-20-18-42(19-21-43)26-11-13-27(14-12-26)47-23-7-17-41-15-4-5-16-41/h1-3,6,8-14,22,24,30H,4-5,7,15-21,23H2,(H2,36,39)
• InChIKey: DSVIQWOUBADUNA-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 136.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	4.12
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(9),2,4,7,11-pentaen-10-yl]-2-phenyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone?

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone (CID 146328125) 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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone.

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone?

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone is Nc1nc2c(cnn2C(C(=O)N2CCN(c3ccc(OCCCN4CCCC4)cc3)CC2)c2ccccc2)c2nc(-c3ccco3)nn12.

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone?

The InChIKey is DSVIQWOUBADUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N10O3/c36-35-39-33-28(32-38-31(40-45(32)35)29-10-6-22-48-29)24-37-44(33)30(25-8-2-1-3-9-25)34(46)43-20-18-42(19-21-43)26-11-13-27(14-12-26)47-23-7-17-41-15-4-5-16-41/h1-3,6,8-14,22,24,30H,4-5,7,15-21,23H2,(H2,36,39).

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone?

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-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone has a molecular weight of 646.76 g/mol, XLogP of 4.12, 10 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(9),2,4,7,11-pentaen-10-yl]-2-phenyl-1-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146328125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).