5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one

C121H140Cl2N12O20 — CID 159248248

IUPAC5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)c(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(Cl)c(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(OCCN5CCOCC5)c(Cl)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C31H37N3O5.2C30H34ClN3O5.C30H35N3O5/c1-21-3-5-24(19-29(21)39-16-13-33-11-14-38-15-12-33)18-26(35)8-6-23-7-9-27-25(17-23)20-34(31(27)37)28-10-4-22(2)32-30(28)36;1-20-2-9-27(29(36)32-20)34-19-23-16-21(4-7-25(23)30(34)37)3-6-24(35)17-22-5-8-26(31)28(18-22)39-15-12-33-10-13-38-14-11-33;1-20-2-8-27(29(36)32-20)34-19-23-16-21(4-7-25(23)30(34)37)3-6-24(35)17-22-5-9-28(26(31)18-22)39-15-12-33-10-13-38-14-11-33;1-21-5-10-28(29(35)31-21)33-20-24-17-22(7-9-27(24)30(33)36)6-8-25(34)18-23-3-2-4-26(19-23)38-16-13-32-11-14-37-15-12-32/h3,5,7,9,17,19,28H,2,4,6,8,10-16,18,20H2,1H3,(H,32,36);4-5,7-8,16,18,27H,1-3,6,9-15,17,19H2,(H,32,36);4-5,7,9,16,18,27H,1-3,6,8,10-15,17,19H2,(H,32,36);2-4,7,9,17,19,28H,1,5-6,8,10-16,18,20H2,(H,31,35)
InChIKeyKUYKISKYMONCTL-UHFFFAOYSA-N
MW2153.42 g/mol
LogP13.18
Rot. Bonds40

About 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one

5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one (PubChem CID 159248248) has the molecular formula C121H140Cl2N12O20 and a molecular weight of 2153.42 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one
PubChem CID159248248
Molecular FormulaC121H140Cl2N12O20
Molecular Weight2153.42 g/mol
Exact Mass2150.97
IUPAC Name5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)c(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(Cl)c(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(OCCN5CCOCC5)c(Cl)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C31H37N3O5.2C30H34ClN3O5.C30H35N3O5/c1-21-3-5-24(19-29(21)39-16-13-33-11-14-38-15-12-33)18-26(35)8-6-23-7-9-27-25(17-23)20-34(31(27)37)28-10-4-22(2)32-30(28)36;1-20-2-9-27(29(36)32-20)34-19-23-16-21(4-7-25(23)30(34)37)3-6-24(35)17-22-5-8-26(31)28(18-22)39-15-12-33-10-13-38-14-11-33;1-20-2-8-27(29(36)32-20)34-19-23-16-21(4-7-25(23)30(34)37)3-6-24(35)17-22-5-9-28(26(31)18-22)39-15-12-33-10-13-38-14-11-33;1-21-5-10-28(29(35)31-21)33-20-24-17-22(7-9-27(24)30(33)36)6-8-25(34)18-23-3-2-4-26(19-23)38-16-13-32-11-14-37-15-12-32/h3,5,7,9,17,19,28H,2,4,6,8,10-16,18,20H2,1H3,(H,32,36);4-5,7-8,16,18,27H,1-3,6,9-15,17,19H2,(H,32,36);4-5,7,9,16,18,27H,1-3,6,8,10-15,17,19H2,(H,32,36);2-4,7,9,17,19,28H,1,5-6,8,10-16,18,20H2,(H,31,35)
InChIKeyKUYKISKYMONCTL-UHFFFAOYSA-N
XLogP13.18
TPSA352.72 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002153.42
LogP ≤ 513.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one?
The IUPAC name of 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one (CID 159248248) is 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)c(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(Cl)c(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(OCCN5CCOCC5)c(Cl)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(OCCN5CCOCC5)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one?
The InChIKey is KUYKISKYMONCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5.2C30H34ClN3O5.C30H35N3O5/c1-21-3-5-24(19-29(21)39-16-13-33-11-14-38-15-12-33)18-26(35)8-6-23-7-9-27-25(17-23)20-34(31(27)37)28-10-4-22(2)32-30(28)36;1-20-2-9-27(29(36)32-20)34-19-23-16-21(4-7-25(23)30(34)37)3-6-24(35)17-22-5-8-26(31)28(18-22)39-15-12-33-10-13-38-14-11-33;1-20-2-8-27(29(36)32-20)34-19-23-16-21(4-7-25(23)30(34)37)3-6-24(35)17-22-5-9-28(26(31)18-22)39-15-12-33-10-13-38-14-11-33;1-21-5-10-28(29(35)31-21)33-20-24-17-22(7-9-27(24)30(33)36)6-8-25(34)18-23-3-2-4-26(19-23)38-16-13-32-11-14-37-15-12-32/h3,5,7,9,17,19,28H,2,4,6,8,10-16,18,20H2,1H3,(H,32,36);4-5,7-8,16,18,27H,1-3,6,9-15,17,19H2,(H,32,36);4-5,7,9,16,18,27H,1-3,6,8,10-15,17,19H2,(H,32,36);2-4,7,9,17,19,28H,1,5-6,8,10-16,18,20H2,(H,31,35).
What are the key properties of 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one?
5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one has a molecular weight of 2153.42 g/mol, XLogP of 13.18, 40 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[4-chloro-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-methyl-3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(2-morpholin-4-ylethoxy)phenyl]-3-oxobutyl]-3H-isoindol-1-one is sourced from PubChem (CID 159248248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).