4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide

C44H47N9O6 — CID 171809748

IUPAC4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(N5CCN(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)ccc34)c2C1
InChIInChI=1S/C44H47N9O6/c1-28(54)51-22-23-52-37(27-51)40(48-41(52)30-15-24-59-25-16-30)32-8-5-10-35-31(32)11-13-38(46-35)49-18-20-50(21-19-49)44(58)45-17-3-2-6-29-7-4-9-33-34(29)26-53(43(33)57)36-12-14-39(55)47-42(36)56/h4-5,7-11,13,30,36H,3,12,14-27H2,1H3,(H,45,58)(H,47,55,56)
InChIKeyMMSZQMVOAOZJEJ-UHFFFAOYSA-N
MW797.92 g/mol
LogP3.39
Rot. Bonds6

About 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide

4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide (PubChem CID 171809748) has the molecular formula C44H47N9O6 and a molecular weight of 797.92 g/mol. Its IUPAC name is 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide
PubChem CID171809748
Molecular FormulaC44H47N9O6
Molecular Weight797.92 g/mol
Exact Mass797.36
IUPAC Name4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(N5CCN(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)ccc34)c2C1
InChIInChI=1S/C44H47N9O6/c1-28(54)51-22-23-52-37(27-51)40(48-41(52)30-15-24-59-25-16-30)32-8-5-10-35-31(32)11-13-38(46-35)49-18-20-50(21-19-49)44(58)45-17-3-2-6-29-7-4-9-33-34(29)26-53(43(33)57)36-12-14-39(55)47-42(36)56/h4-5,7-11,13,30,36H,3,12,14-27H2,1H3,(H,45,58)(H,47,55,56)
InChIKeyMMSZQMVOAOZJEJ-UHFFFAOYSA-N
XLogP3.39
TPSA162.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500797.92
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809676
4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]naphthalen-2-yl]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxamide
CID 171809779
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
1-[1-[3-(4-hydroxyphenyl)isoquinolin-8-yl]-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;3-[3-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809696
3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809672
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
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593189
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
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
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-[3-[[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1-methyl-3a,4-dihydro-2H-pyrazolo[4,3-b]pyridin-3-ylidene]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809034

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide?
The IUPAC name of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide (CID 171809748) is 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide is CC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(N5CCN(C(=O)NCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)ccc34)c2C1.
What is the InChIKey of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide?
The InChIKey is MMSZQMVOAOZJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O6/c1-28(54)51-22-23-52-37(27-51)40(48-41(52)30-15-24-59-25-16-30)32-8-5-10-35-31(32)11-13-38(46-35)49-18-20-50(21-19-49)44(58)45-17-3-2-6-29-7-4-9-33-34(29)26-53(43(33)57)36-12-14-39(55)47-42(36)56/h4-5,7-11,13,30,36H,3,12,14-27H2,1H3,(H,45,58)(H,47,55,56).
What are the key properties of 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide?
4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide has a molecular weight of 797.92 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]quinolin-2-yl]-N-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperazine-1-carboxamide is sourced from PubChem (CID 171809748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).