4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C25H31N9O3 — CID 44544303

About 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 44544303) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 44544303
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: COCCOC1=CC=C(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)CC1
• InChI: InChI=1S/C25H31N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-4,6,14,17H,5,7-13,15-16H2,1H3,(H2,26,29)
• InChIKey: VDIBEDZKRZKAKP-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 125.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 44544303) is 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is COCCOC1=CC=C(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)CC1.

What is the InChIKey of 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is VDIBEDZKRZKAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-4,6,14,17H,5,7-13,15-16H2,1H3,(H2,26,29).

What are the key properties of 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 505.58 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)cyclohexa-1,3-dien-1-yl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 44544303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).