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

C39H36F3N9O6 — CID 155151662

IUPACN-[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
SMILESO=C(CCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=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)
InChIKeyYBBSPTSTXMLOCH-UHFFFAOYSA-N
MW783.77 g/mol
LogP4.06
Rot. Bonds11

About 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

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 (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 NameN-[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
PubChem CID155151662
Molecular FormulaC39H36F3N9O6
Molecular Weight783.77 g/mol
Exact Mass783.27
IUPAC NameN-[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
SMILESO=C(CCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCNC(=O)c1n[nH]c2ccc3nc(-c4cn[nH]c4C(F)(F)F)c4c(c3c12)CCCC4
InChIInChI=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)
InChIKeyYBBSPTSTXMLOCH-UHFFFAOYSA-N
XLogP4.06
TPSA212.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.77
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (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 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?
The canonical SMILES for 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 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 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?
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 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?
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 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 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 is sourced from PubChem (CID 155151662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).