4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione

C33H28I2N10O3 — CID 139556496

IUPAC4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione
SMILESCC(=O)N1CCn2cnc(-c3ccc4c(c3)c(-c3cn(C)nc3-c3cccc5c3C(=O)N(CCn3cnc(I)c3I)C5=O)nn4C)c2C1
InChIInChI=1S/C33H28I2N10O3/c1-18(46)42-9-10-43-16-36-27(25(43)15-42)19-7-8-24-22(13-19)29(39-41(24)3)23-14-40(2)38-28(23)20-5-4-6-21-26(20)33(48)45(32(21)47)12-11-44-17-37-30(34)31(44)35/h4-8,13-14,16-17H,9-12,15H2,1-3H3
InChIKeyRFHMSUNVUFBSMC-UHFFFAOYSA-N
MW866.46 g/mol
LogP4.57
Rot. Bonds6

About 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione

4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 139556496) has the molecular formula C33H28I2N10O3 and a molecular weight of 866.46 g/mol. Its IUPAC name is 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione
PubChem CID139556496
Molecular FormulaC33H28I2N10O3
Molecular Weight866.46 g/mol
Exact Mass866.04
IUPAC Name4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione
SMILESCC(=O)N1CCn2cnc(-c3ccc4c(c3)c(-c3cn(C)nc3-c3cccc5c3C(=O)N(CCn3cnc(I)c3I)C5=O)nn4C)c2C1
InChIInChI=1S/C33H28I2N10O3/c1-18(46)42-9-10-43-16-36-27(25(43)15-42)19-7-8-24-22(13-19)29(39-41(24)3)23-14-40(2)38-28(23)20-5-4-6-21-26(20)33(48)45(32(21)47)12-11-44-17-37-30(34)31(44)35/h4-8,13-14,16-17H,9-12,15H2,1-3H3
InChIKeyRFHMSUNVUFBSMC-UHFFFAOYSA-N
XLogP4.57
TPSA128.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione (CID 139556496) is 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione is CC(=O)N1CCn2cnc(-c3ccc4c(c3)c(-c3cn(C)nc3-c3cccc5c3C(=O)N(CCn3cnc(I)c3I)C5=O)nn4C)c2C1.
What is the InChIKey of 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is RFHMSUNVUFBSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28I2N10O3/c1-18(46)42-9-10-43-16-36-27(25(43)15-42)19-7-8-24-22(13-19)29(39-41(24)3)23-14-40(2)38-28(23)20-5-4-6-21-26(20)33(48)45(32(21)47)12-11-44-17-37-30(34)31(44)35/h4-8,13-14,16-17H,9-12,15H2,1-3H3.
What are the key properties of 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione?
4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 866.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(7-acetyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)-1-methylindazol-3-yl]-1-methylpyrazol-3-yl]-2-[2-(4,5-diiodoimidazol-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 139556496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).