3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol

C20H25N9O3 — CID 20785217

About 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol

3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol (PubChem CID 20785217) has the molecular formula C20H25N9O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol.

Molecular Properties

• Compound Name: 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol
• PubChem CID: 20785217
• Molecular Formula: C20H25N9O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.21
• IUPAC Name: 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol
• SMILES: Nc1nc2c(cnn2CCN2CCC(=NOCCCO)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C20H25N9O3/c21-20-24-18-15(19-23-17(25-29(19)20)16-3-1-11-31-16)13-22-28(18)9-8-27-6-4-14(5-7-27)26-32-12-2-10-30/h1,3,11,13,30H,2,4-10,12H2,(H2,21,24)
• InChIKey: XBDKMHRTVRVYGM-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 145.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol?

The IUPAC name of 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol (CID 20785217) is 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol.

What is the SMILES notation for 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol?

The canonical SMILES for 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol is Nc1nc2c(cnn2CCN2CCC(=NOCCCO)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol?

The InChIKey is XBDKMHRTVRVYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O3/c21-20-24-18-15(19-23-17(25-29(19)20)16-3-1-11-31-16)13-22-28(18)9-8-27-6-4-14(5-7-27)26-32-12-2-10-30/h1,3,11,13,30H,2,4-10,12H2,(H2,21,24).

What are the key properties of 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol?

3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol has a molecular weight of 439.48 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[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]ethyl]piperidin-4-ylidene]amino]oxypropan-1-ol is sourced from PubChem (CID 20785217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).