[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C26H24N2O7 — CID 98269717

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C26H24N2O7/c1-34-25(32)14-7-9-18(10-8-14)27-20(29)13-35-26(33)17-3-2-4-19(12-17)28-23(30)21-15-5-6-16(11-15)22(21)24(28)31/h2-4,7-10,12,15-16,21-22H,5-6,11,13H2,1H3,(H,27,29)/t15-,16-,21-,22+/m0/s1
InChIKeyRBGYFOPMODYOLV-WWLNLUSPSA-N
MW476.49 g/mol
LogP2.80
Rot. Bonds6

About [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98269717) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID98269717
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1
InChIInChI=1S/C26H24N2O7/c1-34-25(32)14-7-9-18(10-8-14)27-20(29)13-35-26(33)17-3-2-4-19(12-17)28-23(30)21-15-5-6-16(11-15)22(21)24(28)31/h2-4,7-10,12,15-16,21-22H,5-6,11,13H2,1H3,(H,27,29)/t15-,16-,21-,22+/m0/s1
InChIKeyRBGYFOPMODYOLV-WWLNLUSPSA-N
XLogP2.80
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate with MolForge

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98269718
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 28630474
(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903739
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
butyl 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173892
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)benzamide
CID 18555111
N-(4-chlorophenyl)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 18555013
N-(4-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98258158
N-(4-bromophenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 2178720
N-(4-chlorophenyl)-3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11902714

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98269717) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is RBGYFOPMODYOLV-WWLNLUSPSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-34-25(32)14-7-9-18(10-8-14)27-20(29)13-35-26(33)17-3-2-4-19(12-17)28-23(30)21-15-5-6-16(11-15)22(21)24(28)31/h2-4,7-10,12,15-16,21-22H,5-6,11,13H2,1H3,(H,27,29)/t15-,16-,21-,22+/m0/s1.
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 476.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98269717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).