(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

C36H46N4O — CID 101348680

About (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (PubChem CID 101348680) has the molecular formula C36H46N4O and a molecular weight of 550.79 g/mol. Its IUPAC name is (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

• Compound Name: (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
• PubChem CID: 101348680
• Molecular Formula: C36H46N4O
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.37
• IUPAC Name: (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
• SMILES: OC12C=C(c3nccc4c3[nH]c3ccccc34)C3CCN(CCCC/C=C\CC1)C[C@]31CC/C=C\CCCCN[C@@H]21
• InChI: InChI=1S/C36H46N4O/c41-36-20-12-6-2-4-8-14-23-40-24-18-30(35(26-40)19-11-5-1-3-7-13-21-38-34(35)36)29(25-36)32-33-28(17-22-37-32)27-15-9-10-16-31(27)39-33/h1-2,5-6,9-10,15-17,22,25,30,34,38-39,41H,3-4,7-8,11-14,18-21,23-24,26H2/b5-1-,6-2-/t30?,34-,35-,36?/m1/s1
• InChIKey: FDTXAASVSUUWOT-DUBCYXSWSA-N
• XLogP: 7.15
• TPSA: 64.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?

The IUPAC name of (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol (CID 101348680) is (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol.

What is the SMILES notation for (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?

The canonical SMILES for (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is OC12C=C(c3nccc4c3[nH]c3ccccc34)C3CCN(CCCC/C=C\CC1)C[C@]31CC/C=C\CCCCN[C@@H]21.

What is the InChIKey of (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?

The InChIKey is FDTXAASVSUUWOT-DUBCYXSWSA-N. The full InChI is InChI=1S/C36H46N4O/c41-36-20-12-6-2-4-8-14-23-40-24-18-30(35(26-40)19-11-5-1-3-7-13-21-38-34(35)36)29(25-36)32-33-28(17-22-37-32)27-15-9-10-16-31(27)39-33/h1-2,5-6,9-10,15-17,22,25,30,34,38-39,41H,3-4,7-8,11-14,18-21,23-24,26H2/b5-1-,6-2-/t30?,34-,35-,36?/m1/s1.

What are the key properties of (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol?

(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol has a molecular weight of 550.79 g/mol, XLogP of 7.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 101348680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).