6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide

C46H42N8O6 — CID 171809508

IUPAC6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide
SMILESCC(C)NC(=O)c1cc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)c1)NC(C)CC(=O)N2
InChIInChI=1S/C46H42N8O6/c1-25(2)50-43(57)30-19-33(42-38(21-30)52-41(56)18-26(3)51-42)31-11-7-10-28-20-37(49-23-34(28)31)29-13-14-36(48-22-29)44(58)47-17-5-4-8-27-9-6-12-32-35(27)24-54(46(32)60)39-15-16-40(55)53-45(39)59/h6-7,9-14,19-23,25-26,39,51H,5,15-18,24H2,1-3H3,(H,47,58)(H,50,57)(H,52,56)(H,53,55,59)
InChIKeySAYLUBFXCVHVSL-UHFFFAOYSA-N
MW802.89 g/mol
LogP5.18
Rot. Bonds8

About 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide

6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide (PubChem CID 171809508) has the molecular formula C46H42N8O6 and a molecular weight of 802.89 g/mol. Its IUPAC name is 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide
PubChem CID171809508
Molecular FormulaC46H42N8O6
Molecular Weight802.89 g/mol
Exact Mass802.32
IUPAC Name6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide
SMILESCC(C)NC(=O)c1cc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)c1)NC(C)CC(=O)N2
InChIInChI=1S/C46H42N8O6/c1-25(2)50-43(57)30-19-33(42-38(21-30)52-41(56)18-26(3)51-42)31-11-7-10-28-20-37(49-23-34(28)31)29-13-14-36(48-22-29)44(58)47-17-5-4-8-27-9-6-12-32-35(27)24-54(46(32)60)39-15-16-40(55)53-45(39)59/h6-7,9-14,19-23,25-26,39,51H,5,15-18,24H2,1-3H3,(H,47,58)(H,50,57)(H,52,56)(H,53,55,59)
InChIKeySAYLUBFXCVHVSL-UHFFFAOYSA-N
XLogP5.18
TPSA191.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.89
LogP ≤ 55.18
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide?
The IUPAC name of 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide (CID 171809508) is 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide.
What is the SMILES notation for 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide?
The canonical SMILES for 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide is CC(C)NC(=O)c1cc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)c1)NC(C)CC(=O)N2.
What is the InChIKey of 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide?
The InChIKey is SAYLUBFXCVHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N8O6/c1-25(2)50-43(57)30-19-33(42-38(21-30)52-41(56)18-26(3)51-42)31-11-7-10-28-20-37(49-23-34(28)31)29-13-14-36(48-22-29)44(58)47-17-5-4-8-27-9-6-12-32-35(27)24-54(46(32)60)39-15-16-40(55)53-45(39)59/h6-7,9-14,19-23,25-26,39,51H,5,15-18,24H2,1-3H3,(H,47,58)(H,50,57)(H,52,56)(H,53,55,59).
What are the key properties of 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide?
6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide has a molecular weight of 802.89 g/mol, XLogP of 5.18, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-4-methyl-2-oxo-N-propan-2-yl-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxamide is sourced from PubChem (CID 171809508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).