2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one

C28H31N3O4 — CID 148524226

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)c4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O4/c1-19-5-9-25(27(33)29-19)31-18-23-15-20(6-8-24(23)28(31)34)7-10-26(32)22-4-2-3-21(16-22)17-30-11-13-35-14-12-30/h2-4,6,8,15-16,25H,1,5,7,9-14,17-18H2,(H,29,33)
InChIKeyMOZZAPQDVHNQHK-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.08
Rot. Bonds7

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 148524226) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one
PubChem CID148524226
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CCC(=O)c4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31N3O4/c1-19-5-9-25(27(33)29-19)31-18-23-15-20(6-8-24(23)28(31)34)7-10-26(32)22-4-2-3-21(16-22)17-30-11-13-35-14-12-30/h2-4,6,8,15-16,25H,1,5,7,9-14,17-18H2,(H,29,33)
InChIKeyMOZZAPQDVHNQHK-UHFFFAOYSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methylphenyl)-3-oxobutyl]-3H-isoindol-1-one
CID 157340560
3-[6-[1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293473
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
5-[4-(2-hydroxy-4,5-dimethylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158701068
4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]cyclohexane-1-carboxamide
CID 158644809
3-[6-[[4-(3-aminopropanoyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737566
5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167258222
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713
5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167257458
5-[4-amino-4-(4-chlorophenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-imidazol-1-ylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-morpholin-4-ylphenyl)-3-oxopropyl]-3H-isoindol-1-one
CID 160877673
3-[6-[4-(3-methoxyphenyl)-3,4-dioxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158519993
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[3-(morpholin-4-ylmethyl)-1,2-oxazol-5-yl]methoxy]-3H-isoindol-1-one
CID 118118366

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one (CID 148524226) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCC(=O)c4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is MOZZAPQDVHNQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-5-9-25(27(33)29-19)31-18-23-15-20(6-8-24(23)28(31)34)7-10-26(32)22-4-2-3-21(16-22)17-30-11-13-35-14-12-30/h2-4,6,8,15-16,25H,1,5,7,9-14,17-18H2,(H,29,33).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 473.57 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[3-(morpholin-4-ylmethyl)phenyl]-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 148524226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).