3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C57H65FN10O6 — CID 139448292

IUPAC3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCN(CCC(C)(C)CC(C)(C)CCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O
InChIInChI=1S/C57H65FN10O6/c1-56(2,19-21-59-44-10-6-9-40-41(44)31-68(53(40)72)47-15-17-49(70)63-52(47)71)34-57(3,4)20-23-65-24-26-66(27-25-65)38-14-16-48(60-30-38)62-51-55(74)64(5)32-45(61-51)39-8-7-11-46(42(39)33-69)67-22-18-36-28-37(35-12-13-35)29-43(58)50(36)54(67)73/h6-11,14,16,18,22,28-30,32,35,47,59,69H,12-13,15,17,19-21,23-27,31,33-34H2,1-5H3,(H,60,61,62)(H,63,70,71)
InChIKeyNIGIBHTYGYQWGH-UHFFFAOYSA-N
MW1005.21 g/mol
LogP7.62
Rot. Bonds17

About 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 139448292) has the molecular formula C57H65FN10O6 and a molecular weight of 1005.21 g/mol. Its IUPAC name is 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID139448292
Molecular FormulaC57H65FN10O6
Molecular Weight1005.21 g/mol
Exact Mass1004.51
IUPAC Name3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCN(CCC(C)(C)CC(C)(C)CCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O
InChIInChI=1S/C57H65FN10O6/c1-56(2,19-21-59-44-10-6-9-40-41(44)31-68(53(40)72)47-15-17-49(70)63-52(47)71)34-57(3,4)20-23-65-24-26-66(27-25-65)38-14-16-48(60-30-38)62-51-55(74)64(5)32-45(61-51)39-8-7-11-46(42(39)33-69)67-22-18-36-28-37(35-12-13-35)29-43(58)50(36)54(67)73/h6-11,14,16,18,22,28-30,32,35,47,59,69H,12-13,15,17,19-21,23-27,31,33-34H2,1-5H3,(H,60,61,62)(H,63,70,71)
InChIKeyNIGIBHTYGYQWGH-UHFFFAOYSA-N
XLogP7.62
TPSA187.03 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.21
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 139448292) is 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCN(CCC(C)(C)CC(C)(C)CCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)c1=O.
What is the InChIKey of 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NIGIBHTYGYQWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65FN10O6/c1-56(2,19-21-59-44-10-6-9-40-41(44)31-68(53(40)72)47-15-17-49(70)63-52(47)71)34-57(3,4)20-23-65-24-26-66(27-25-65)38-14-16-48(60-30-38)62-51-55(74)64(5)32-45(61-51)39-8-7-11-46(42(39)33-69)67-22-18-36-28-37(35-12-13-35)29-43(58)50(36)54(67)73/h6-11,14,16,18,22,28-30,32,35,47,59,69H,12-13,15,17,19-21,23-27,31,33-34H2,1-5H3,(H,60,61,62)(H,63,70,71).
What are the key properties of 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1005.21 g/mol, XLogP of 7.62, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[7-[4-[6-[[6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-3,3,5,5-tetramethylheptyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 139448292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).