3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide

C45H46FN7O9 — CID 177375921

IUPAC3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIInChI=1S/C45H46FN7O9/c1-26(55)36-22-33(42(58)49-34-20-27(25-54)19-32(41(34)46)29-23-48-51(2)24-29)37-21-30(15-17-52(36)37)62-18-6-4-3-5-12-38(56)47-16-8-10-28-9-7-11-31-40(28)45(61)53(44(31)60)35-13-14-39(57)50-43(35)59/h7,9,11,15,17,19-24,35,54H,3-6,8,10,12-14,16,18,25H2,1-2H3,(H,47,56)(H,49,58)(H,50,57,59)
InChIKeyFQVXPGXSEMNATG-UHFFFAOYSA-N
MW847.90 g/mol
LogP4.91
Rot. Bonds18

About 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide

3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (PubChem CID 177375921) has the molecular formula C45H46FN7O9 and a molecular weight of 847.90 g/mol. Its IUPAC name is 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
PubChem CID177375921
Molecular FormulaC45H46FN7O9
Molecular Weight847.90 g/mol
Exact Mass847.33
IUPAC Name3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIInChI=1S/C45H46FN7O9/c1-26(55)36-22-33(42(58)49-34-20-27(25-54)19-32(41(34)46)29-23-48-51(2)24-29)37-21-30(15-17-52(36)37)62-18-6-4-3-5-12-38(56)47-16-8-10-28-9-7-11-31-40(28)45(61)53(44(31)60)35-13-14-39(57)50-43(35)59/h7,9,11,15,17,19-24,35,54H,3-6,8,10,12-14,16,18,25H2,1-2H3,(H,47,56)(H,49,58)(H,50,57,59)
InChIKeyFQVXPGXSEMNATG-UHFFFAOYSA-N
XLogP4.91
TPSA210.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.90
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The IUPAC name of 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (CID 177375921) is 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide is CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12.
What is the InChIKey of 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The InChIKey is FQVXPGXSEMNATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN7O9/c1-26(55)36-22-33(42(58)49-34-20-27(25-54)19-32(41(34)46)29-23-48-51(2)24-29)37-21-30(15-17-52(36)37)62-18-6-4-3-5-12-38(56)47-16-8-10-28-9-7-11-31-40(28)45(61)53(44(31)60)35-13-14-39(57)50-43(35)59/h7,9,11,15,17,19-24,35,54H,3-6,8,10,12-14,16,18,25H2,1-2H3,(H,47,56)(H,49,58)(H,50,57,59).
What are the key properties of 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide has a molecular weight of 847.90 g/mol, XLogP of 4.91, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[7-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propylamino]-7-oxoheptoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide is sourced from PubChem (CID 177375921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).