5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide

C44H37N7O5 — CID 171810005

IUPAC5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
SMILESC=C(C)c1cc(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nc4)ncc23)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C44H37N7O5/c1-25(2)32-19-29(21-38-40(32)50(4)44(56)49(38)3)30-12-8-11-27-20-36(47-23-33(27)30)28-14-15-35(46-22-28)41(53)45-18-6-5-9-26-10-7-13-31-34(26)24-51(43(31)55)37-16-17-39(52)48-42(37)54/h7-8,10-15,19-23,37H,1,6,16-18,24H2,2-4H3,(H,45,53)(H,48,52,54)
InChIKeySSFAHTHPXHJPMX-UHFFFAOYSA-N
MW743.82 g/mol
LogP5.12
Rot. Bonds7

About 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide

5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide (PubChem CID 171810005) has the molecular formula C44H37N7O5 and a molecular weight of 743.82 g/mol. Its IUPAC name is 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
PubChem CID171810005
Molecular FormulaC44H37N7O5
Molecular Weight743.82 g/mol
Exact Mass743.29
IUPAC Name5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
SMILESC=C(C)c1cc(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nc4)ncc23)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C44H37N7O5/c1-25(2)32-19-29(21-38-40(32)50(4)44(56)49(38)3)30-12-8-11-27-20-36(47-23-33(27)30)28-14-15-35(46-22-28)41(53)45-18-6-5-9-26-10-7-13-31-34(26)24-51(43(31)55)37-16-17-39(52)48-42(37)54/h7-8,10-15,19-23,37H,1,6,16-18,24H2,2-4H3,(H,45,53)(H,48,52,54)
InChIKeySSFAHTHPXHJPMX-UHFFFAOYSA-N
XLogP5.12
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.82
LogP ≤ 55.12
H-Bond Donors ≤ 52
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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Related Compounds

N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)isoquinolin-3-yl]pyridine-2-carboxamide
CID 171809704
5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
CID 171809397
5-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-(2-oxopyrrolidin-1-yl)-1H-indole-3-carboxamide
CID 171809997
N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]-5-[8-(3-formyl-7-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-2-carboxamide
CID 171809137
5-[8-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
CID 171809376
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
5-[7-(difluoromethyl)-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
CID 171809651
5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(2R)-5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-yn-2-yl]pyridine-2-carboxamide
CID 171809583
5-[7-(difluoromethyl)-1-(1,3-dimethyl-2-oxo-7-propan-2-yl-4H-quinazolin-5-yl)-3,4-dihydro-2H-quinolin-6-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide
CID 171809527
5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-6-methyl-3-oxo-1H-pyrrolo[3,4-e]indol-7-yl]methyl]pyridine-2-carboxamide
CID 171809086
3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809919
5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide
CID 171808894

Frequently Asked Questions

What is the IUPAC name of 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?
The IUPAC name of 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide (CID 171810005) is 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide is C=C(C)c1cc(-c2cccc3cc(-c4ccc(C(=O)NCCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)nc4)ncc23)cc2c1n(C)c(=O)n2C.
What is the InChIKey of 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?
The InChIKey is SSFAHTHPXHJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N7O5/c1-25(2)32-19-29(21-38-40(32)50(4)44(56)49(38)3)30-12-8-11-27-20-36(47-23-33(27)30)28-14-15-35(46-22-28)41(53)45-18-6-5-9-26-10-7-13-31-34(26)24-51(43(31)55)37-16-17-39(52)48-42(37)54/h7-8,10-15,19-23,37H,1,6,16-18,24H2,2-4H3,(H,45,53)(H,48,52,54).
What are the key properties of 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide?
5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide has a molecular weight of 743.82 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(1,3-dimethyl-2-oxo-7-prop-1-en-2-ylbenzimidazol-5-yl)isoquinolin-3-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]pyridine-2-carboxamide is sourced from PubChem (CID 171810005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).