5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one

C36H40N6O3 — CID 56928863

IUPAC5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N1Cc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C36H40N6O3/c1-22-27(9-8-10-30(22)42-20-24-19-25(36(2,3)4)13-16-28(24)33(42)43)29-21-41(7)35(45)32(38-29)37-26-14-11-23(12-15-26)31-34(44)40(6)18-17-39(31)5/h8-16,19,21,31H,17-18,20H2,1-7H3,(H,37,38)
InChIKeyDICBIERJIHQSTA-UHFFFAOYSA-N
MW604.76 g/mol
LogP5.40
Rot. Bonds5

About 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one

5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one (PubChem CID 56928863) has the molecular formula C36H40N6O3 and a molecular weight of 604.76 g/mol. Its IUPAC name is 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one
PubChem CID56928863
Molecular FormulaC36H40N6O3
Molecular Weight604.76 g/mol
Exact Mass604.32
IUPAC Name5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one
SMILESCc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N1Cc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C36H40N6O3/c1-22-27(9-8-10-30(22)42-20-24-19-25(36(2,3)4)13-16-28(24)33(42)43)29-21-41(7)35(45)32(38-29)37-26-14-11-23(12-15-26)31-34(44)40(6)18-17-39(31)5/h8-16,19,21,31H,17-18,20H2,1-7H3,(H,37,38)
InChIKeyDICBIERJIHQSTA-UHFFFAOYSA-N
XLogP5.40
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 55.40
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-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one?
The IUPAC name of 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one (CID 56928863) is 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one is Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C4C(=O)N(C)CCN4C)cc3)n2)cccc1N1Cc2cc(C(C)(C)C)ccc2C1=O.
What is the InChIKey of 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one?
The InChIKey is DICBIERJIHQSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O3/c1-22-27(9-8-10-30(22)42-20-24-19-25(36(2,3)4)13-16-28(24)33(42)43)29-21-41(7)35(45)32(38-29)37-26-14-11-23(12-15-26)31-34(44)40(6)18-17-39(31)5/h8-16,19,21,31H,17-18,20H2,1-7H3,(H,37,38).
What are the key properties of 5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one?
5-tert-butyl-2-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one has a molecular weight of 604.76 g/mol, XLogP of 5.40, 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-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3H-isoindol-1-one is sourced from PubChem (CID 56928863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).