[(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate

C31H26N5O10+ — CID 90669251

IUPAC[(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESNc1cc[n+]2c(n1)O[C@@H]1[C@H](OC(=O)CCN3C(=O)c4ccccc4C3=O)[C@@H](COC(=O)CCN3C(=O)c4ccccc4C3=O)O[C@H]12
InChIInChI=1S/C31H25N5O10/c32-21-9-12-36-30-25(46-31(36)33-21)24(45-23(38)11-14-35-28(41)18-7-3-4-8-19(18)29(35)42)20(44-30)15-43-22(37)10-13-34-26(39)16-5-1-2-6-17(16)27(34)40/h1-9,12,20,24-25,30,32H,10-11,13-15H2/p+1/t20-,24-,25-,30-/m1/s1
InChIKeyORAGKHPZPLIXLG-NLMTZWCRSA-O
MW628.57 g/mol
LogP0.44
Rot. Bonds9

About [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate

[(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 90669251) has the molecular formula C31H26N5O10+ and a molecular weight of 628.57 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID90669251
Molecular FormulaC31H26N5O10+
Molecular Weight628.57 g/mol
Exact Mass628.17
IUPAC Name[(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESNc1cc[n+]2c(n1)O[C@@H]1[C@H](OC(=O)CCN3C(=O)c4ccccc4C3=O)[C@@H](COC(=O)CCN3C(=O)c4ccccc4C3=O)O[C@H]12
InChIInChI=1S/C31H25N5O10/c32-21-9-12-36-30-25(46-31(36)33-21)24(45-23(38)11-14-35-28(41)18-7-3-4-8-19(18)29(35)42)20(44-30)15-43-22(37)10-13-34-26(39)16-5-1-2-6-17(16)27(34)40/h1-9,12,20,24-25,30,32H,10-11,13-15H2/p+1/t20-,24-,25-,30-/m1/s1
InChIKeyORAGKHPZPLIXLG-NLMTZWCRSA-O
XLogP0.44
TPSA188.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate with MolForge

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Related Compounds

[(2R,4R,5R,6R)-10-amino-5-(naphthalene-1-carbonyloxy)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl naphthalene-1-carboxylate tetrafluoroborate
CID 90669288
10-amino-4-(hydroxymethyl)-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-5-ol chloride
CID 74324882
(3-methylcyclohexyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 78770616
1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 40763818
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 90678021
(2-naphthalen-2-yl-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 19132649
(4-aminoquinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55453723
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate;hydrochloride
CID 90678028
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42632109

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 90669251) is [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is Nc1cc[n+]2c(n1)O[C@@H]1[C@H](OC(=O)CCN3C(=O)c4ccccc4C3=O)[C@@H](COC(=O)CCN3C(=O)c4ccccc4C3=O)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is ORAGKHPZPLIXLG-NLMTZWCRSA-O. The full InChI is InChI=1S/C31H25N5O10/c32-21-9-12-36-30-25(46-31(36)33-21)24(45-23(38)11-14-35-28(41)18-7-3-4-8-19(18)29(35)42)20(44-30)15-43-22(37)10-13-34-26(39)16-5-1-2-6-17(16)27(34)40/h1-9,12,20,24-25,30,32H,10-11,13-15H2/p+1/t20-,24-,25-,30-/m1/s1.
What are the key properties of [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
[(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 628.57 g/mol, XLogP of 0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6R)-10-amino-5-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3,7-dioxa-9-aza-1-azoniatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 90669251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).