(2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H23N5O7 — CID 170210675

IUPAC(2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESNN1C2C[C@H](C(=O)NCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C1[C@H](O)C2O
InChIInChI=1S/C21H23N5O7/c22-26-12-6-10(15(26)17(29)16(12)28)18(30)23-7-8-2-1-3-9-14(8)21(33)25(20(9)32)11-4-5-13(27)24-19(11)31/h1-3,10-12,15-17,28-29H,4-7,22H2,(H,23,30)(H,24,27,31)/t10-,11?,12?,15?,16?,17-/m0/s1
InChIKeyKNQZVIHPIJPSFQ-VCFRVENESA-N
MW457.44 g/mol
LogP-2.63
Rot. Bonds4

About (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide

(2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170210675) has the molecular formula C21H23N5O7 and a molecular weight of 457.44 g/mol. Its IUPAC name is (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170210675
Molecular FormulaC21H23N5O7
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name(2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESNN1C2C[C@H](C(=O)NCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C1[C@H](O)C2O
InChIInChI=1S/C21H23N5O7/c22-26-12-6-10(15(26)17(29)16(12)28)18(30)23-7-8-2-1-3-9-14(8)21(33)25(20(9)32)11-4-5-13(27)24-19(11)31/h1-3,10-12,15-17,28-29H,4-7,22H2,(H,23,30)(H,24,27,31)/t10-,11?,12?,15?,16?,17-/m0/s1
InChIKeyKNQZVIHPIJPSFQ-VCFRVENESA-N
XLogP-2.63
TPSA182.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 5-2.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
3-(aminomethyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-hydroxybenzamide
CID 169049479
[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methylamino]-2-oxoethyl] acetate
CID 10134793
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-hydrazinylbenzamide
CID 169042129
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]acetamide
CID 58827269
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-(hydroxymethyl)benzamide
CID 71213468
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462
N-[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 70673935
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 58827288

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 170210675) is (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide is NN1C2C[C@H](C(=O)NCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C1[C@H](O)C2O.
What is the InChIKey of (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KNQZVIHPIJPSFQ-VCFRVENESA-N. The full InChI is InChI=1S/C21H23N5O7/c22-26-12-6-10(15(26)17(29)16(12)28)18(30)23-7-8-2-1-3-9-14(8)21(33)25(20(9)32)11-4-5-13(27)24-19(11)31/h1-3,10-12,15-17,28-29H,4-7,22H2,(H,23,30)(H,24,27,31)/t10-,11?,12?,15?,16?,17-/m0/s1.
What are the key properties of (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 457.44 g/mol, XLogP of -2.63, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-7-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-5,6-dihydroxy-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170210675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).