5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide

C45H40FN7O5 — CID 171809935

IUPAC5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide
SMILESCCc1c(F)c(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc(C=O)c5CN(C)C5CCC(=O)NC5=O)nc4)ncc23)cc2c(C(=O)NC)c[nH]c12
InChIInChI=1S/C45H40FN7O5/c1-4-30-41(46)32(20-33-35(43(56)47-2)23-51-42(30)33)31-13-8-11-27-19-38(50-22-34(27)31)28-14-15-37(49-21-28)44(57)48-18-6-5-9-26-10-7-12-29(25-54)36(26)24-53(3)39-16-17-40(55)52-45(39)58/h7-8,10-15,19-23,25,39,51H,4,6,16-18,24H2,1-3H3,(H,47,56)(H,48,57)(H,52,55,58)
InChIKeyYAGFDIWFLAGOGA-UHFFFAOYSA-N
MW777.86 g/mol
LogP5.73
Rot. Bonds11

About 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide

5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide (PubChem CID 171809935) has the molecular formula C45H40FN7O5 and a molecular weight of 777.86 g/mol. Its IUPAC name is 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide
PubChem CID171809935
Molecular FormulaC45H40FN7O5
Molecular Weight777.86 g/mol
Exact Mass777.31
IUPAC Name5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide
SMILESCCc1c(F)c(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc(C=O)c5CN(C)C5CCC(=O)NC5=O)nc4)ncc23)cc2c(C(=O)NC)c[nH]c12
InChIInChI=1S/C45H40FN7O5/c1-4-30-41(46)32(20-33-35(43(56)47-2)23-51-42(30)33)31-13-8-11-27-19-38(50-22-34(27)31)28-14-15-37(49-21-28)44(57)48-18-6-5-9-26-10-7-12-29(25-54)36(26)24-53(3)39-16-17-40(55)52-45(39)58/h7-8,10-15,19-23,25,39,51H,4,6,16-18,24H2,1-3H3,(H,47,56)(H,48,57)(H,52,55,58)
InChIKeyYAGFDIWFLAGOGA-UHFFFAOYSA-N
XLogP5.73
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.86
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide?
The IUPAC name of 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide (CID 171809935) is 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide?
The canonical SMILES for 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide is CCc1c(F)c(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc(C=O)c5CN(C)C5CCC(=O)NC5=O)nc4)ncc23)cc2c(C(=O)NC)c[nH]c12.
What is the InChIKey of 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide?
The InChIKey is YAGFDIWFLAGOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40FN7O5/c1-4-30-41(46)32(20-33-35(43(56)47-2)23-51-42(30)33)31-13-8-11-27-19-38(50-22-34(27)31)28-14-15-37(49-21-28)44(57)48-18-6-5-9-26-10-7-12-29(25-54)36(26)24-53(3)39-16-17-40(55)52-45(39)58/h7-8,10-15,19-23,25,39,51H,4,6,16-18,24H2,1-3H3,(H,47,56)(H,48,57)(H,52,55,58).
What are the key properties of 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide?
5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide has a molecular weight of 777.86 g/mol, XLogP of 5.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[4-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-7-ethyl-6-fluoro-N-methyl-1H-indole-3-carboxamide is sourced from PubChem (CID 171809935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).