5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide

C43H45N9O5 — CID 171809201

IUPAC5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide
SMILESCCc1nc(-c2cccc3cc(-c4ccc(C(=O)NCC/C=C/c5cccc(N(C=O)C6CCC(=O)NC6=O)c5N(C)C)nc4)ncc23)c2n1CCN(C(C)=O)C2
InChIInChI=1S/C43H45N9O5/c1-5-38-47-40(37-25-50(27(2)54)20-21-51(37)38)31-13-8-12-29-22-34(46-24-32(29)31)30-15-16-33(45-23-30)42(56)44-19-7-6-10-28-11-9-14-35(41(28)49(3)4)52(26-53)36-17-18-39(55)48-43(36)57/h6,8-16,22-24,26,36H,5,7,17-21,25H2,1-4H3,(H,44,56)(H,48,55,57)/b10-6+
InChIKeyOPQINXKNMKCJFS-UXBLZVDNSA-N
MW767.89 g/mol
LogP4.75
Rot. Bonds12

About 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide

5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide (PubChem CID 171809201) has the molecular formula C43H45N9O5 and a molecular weight of 767.89 g/mol. Its IUPAC name is 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide
PubChem CID171809201
Molecular FormulaC43H45N9O5
Molecular Weight767.89 g/mol
Exact Mass767.35
IUPAC Name5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide
SMILESCCc1nc(-c2cccc3cc(-c4ccc(C(=O)NCC/C=C/c5cccc(N(C=O)C6CCC(=O)NC6=O)c5N(C)C)nc4)ncc23)c2n1CCN(C(C)=O)C2
InChIInChI=1S/C43H45N9O5/c1-5-38-47-40(37-25-50(27(2)54)20-21-51(37)38)31-13-8-12-29-22-34(46-24-32(29)31)30-15-16-33(45-23-30)42(56)44-19-7-6-10-28-11-9-14-35(41(28)49(3)4)52(26-53)36-17-18-39(55)48-43(36)57/h6,8-16,22-24,26,36H,5,7,17-21,25H2,1-4H3,(H,44,56)(H,48,55,57)/b10-6+
InChIKeyOPQINXKNMKCJFS-UXBLZVDNSA-N
XLogP4.75
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.89
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide?
The IUPAC name of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide (CID 171809201) is 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide is CCc1nc(-c2cccc3cc(-c4ccc(C(=O)NCC/C=C/c5cccc(N(C=O)C6CCC(=O)NC6=O)c5N(C)C)nc4)ncc23)c2n1CCN(C(C)=O)C2.
What is the InChIKey of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide?
The InChIKey is OPQINXKNMKCJFS-UXBLZVDNSA-N. The full InChI is InChI=1S/C43H45N9O5/c1-5-38-47-40(37-25-50(27(2)54)20-21-51(37)38)31-13-8-12-29-22-34(46-24-32(29)31)30-15-16-33(45-23-30)42(56)44-19-7-6-10-28-11-9-14-35(41(28)49(3)4)52(26-53)36-17-18-39(55)48-43(36)57/h6,8-16,22-24,26,36H,5,7,17-21,25H2,1-4H3,(H,44,56)(H,48,55,57)/b10-6+.
What are the key properties of 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide?
5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide has a molecular weight of 767.89 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-N-[(E)-4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 171809201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).