5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one

C35H37N5O4 — CID 56928340

IUPAC5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1N1Cc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C35H37N5O4/c1-22-27(7-6-8-30(22)40-20-24-19-25(35(2,3)4)11-14-28(24)33(40)42)29-21-38(5)34(43)31(37-29)36-26-12-9-23(10-13-26)32(41)39-15-17-44-18-16-39/h6-14,19,21H,15-18,20H2,1-5H3,(H,36,37)
InChIKeyVMEVGEGKBILGDF-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.43
Rot. Bonds5

About 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one

5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one (PubChem CID 56928340) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one
PubChem CID56928340
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1N1Cc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C35H37N5O4/c1-22-27(7-6-8-30(22)40-20-24-19-25(35(2,3)4)11-14-28(24)33(40)42)29-21-38(5)34(43)31(37-29)36-26-12-9-23(10-13-26)32(41)39-15-17-44-18-16-39/h6-14,19,21H,15-18,20H2,1-5H3,(H,36,37)
InChIKeyVMEVGEGKBILGDF-UHFFFAOYSA-N
XLogP5.43
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one (CID 56928340) is 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one is Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1N1Cc2cc(C(C)(C)C)ccc2C1=O.
What is the InChIKey of 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one?
The InChIKey is VMEVGEGKBILGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-22-27(7-6-8-30(22)40-20-24-19-25(35(2,3)4)11-14-28(24)33(40)42)29-21-38(5)34(43)31(37-29)36-26-12-9-23(10-13-26)32(41)39-15-17-44-18-16-39/h6-14,19,21H,15-18,20H2,1-5H3,(H,36,37).
What are the key properties of 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one?
5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one has a molecular weight of 591.71 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 56928340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).