YBBSPTSTXMLOCH-UHFFFAOYSA-N

C₃₉H₃₆F₃N₉O₆ — CID 155151662

About YBBSPTSTXMLOCH-UHFFFAOYSA-N

YBBSPTSTXMLOCH-UHFFFAOYSA-N (PubChem CID 155151662) has the molecular formula C₃₉H₃₆F₃N₉O₆ and a molecular weight of 783.77 g/mol. Its IUPAC name is N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butyl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide.

Molecular Properties

• Compound Name: YBBSPTSTXMLOCH-UHFFFAOYSA-N
• PubChem CID: 155151662
• Molecular Formula: C₃₉H₃₆F₃N₉O₆
• Molecular Weight: 783.77 g/mol
• Exact Mass: 783.27
• IUPAC Name: N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butyl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
• SMILES: O=C(CCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
• InChI: InChI=1S/C39H36F3N9O6/c40-39(41,42)34-23(18-45-50-34)32-21-8-2-1-7-20(21)30-24(46-32)11-12-25-31(30)33(49-48-25)36(55)44-17-4-3-16-43-27(52)14-10-19-6-5-9-22-29(19)38(57)51(37(22)56)26-13-15-28(53)47-35(26)54/h5-6,9,11-12,18,26H,1-4,7-8,10,13-17H2,(H,43,52)(H,44,55)(H,45,50)(H,48,49)(H,47,53,54)
• InChIKey: YBBSPTSTXMLOCH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 212.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.77
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of YBBSPTSTXMLOCH-UHFFFAOYSA-N?

The IUPAC name of YBBSPTSTXMLOCH-UHFFFAOYSA-N (CID 155151662) is N-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]butyl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide.

What is the SMILES notation for YBBSPTSTXMLOCH-UHFFFAOYSA-N?

The canonical SMILES for YBBSPTSTXMLOCH-UHFFFAOYSA-N is O=C(CCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4.

What is the InChIKey of YBBSPTSTXMLOCH-UHFFFAOYSA-N?

The InChIKey is YBBSPTSTXMLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N9O6/c40-39(41,42)34-23(18-45-50-34)32-21-8-2-1-7-20(21)30-24(46-32)11-12-25-31(30)33(49-48-25)36(55)44-17-4-3-16-43-27(52)14-10-19-6-5-9-22-29(19)38(57)51(37(22)56)26-13-15-28(53)47-35(26)54/h5-6,9,11-12,18,26H,1-4,7-8,10,13-17H2,(H,43,52)(H,44,55)(H,45,50)(H,48,49)(H,47,53,54).

What are the key properties of YBBSPTSTXMLOCH-UHFFFAOYSA-N?

YBBSPTSTXMLOCH-UHFFFAOYSA-N has a molecular weight of 783.77 g/mol, XLogP of 4.06, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for YBBSPTSTXMLOCH-UHFFFAOYSA-N is sourced from PubChem (CID 155151662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155151662 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.