5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H23N5O5 — CID 167736404

IUPAC5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CC[C@@H]5NCC(=O)N[C@@H]5C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23N5O5/c27-17-4-3-16(19(29)24-17)26-20(30)12-2-1-11(7-13(12)21(26)31)9-25-6-5-14-15(10-25)23-18(28)8-22-14/h1-2,7,14-16,22H,3-6,8-10H2,(H,23,28)(H,24,27,29)/t14-,15+,16?/m0/s1
InChIKeyHMJHMSRWRVEMJH-QMRHZFGWSA-N
MW425.45 g/mol
LogP-1.25
Rot. Bonds3

About 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167736404) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167736404
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CN4CC[C@@H]5NCC(=O)N[C@@H]5C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23N5O5/c27-17-4-3-16(19(29)24-17)26-20(30)12-2-1-11(7-13(12)21(26)31)9-25-6-5-14-15(10-25)23-18(28)8-22-14/h1-2,7,14-16,22H,3-6,8-10H2,(H,23,28)(H,24,27,29)/t14-,15+,16?/m0/s1
InChIKeyHMJHMSRWRVEMJH-QMRHZFGWSA-N
XLogP-1.25
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-[(3-pyrrolidin-2-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 167736784
5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716406
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-2,6-naphthyridin-2-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731647
5-[[3-(difluoromethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721823
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
2-(2,6-dioxopiperidin-3-yl)-5-[[3-(piperazin-1-ylmethyl)azetidin-1-yl]methyl]isoindole-1,3-dione
CID 167730880
2-(2,6-dioxopiperidin-3-yl)-5-[[4-[2-(methylamino)ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167714756
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167730242
5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741570

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167736404) is 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CN4CC[C@@H]5NCC(=O)N[C@@H]5C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HMJHMSRWRVEMJH-QMRHZFGWSA-N. The full InChI is InChI=1S/C21H23N5O5/c27-17-4-3-16(19(29)24-17)26-20(30)12-2-1-11(7-13(12)21(26)31)9-25-6-5-14-15(10-25)23-18(28)8-22-14/h1-2,7,14-16,22H,3-6,8-10H2,(H,23,28)(H,24,27,29)/t14-,15+,16?/m0/s1.
What are the key properties of 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 425.45 g/mol, XLogP of -1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167736404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).