[(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C24H30N2O6 — CID 132989827

IUPAC[(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCC(=O)N1O[C@]2(C)C(C)=C(C)[C@@]1(C)[C@]2(C)COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C24H30N2O6/c1-12-13(2)24(6)22(4,23(12,5)26(32-24)14(3)27)11-31-17(28)10-25-20(29)18-15-7-8-16(9-15)19(18)21(25)30/h7-8,15-16,18-19H,9-11H2,1-6H3/t15-,16+,18+,19-,22-,23-,24+/m0/s1
InChIKeyZATCYJXXQHRBNN-BSQFCTLSSA-N
MW442.51 g/mol
LogP2.00
Rot. Bonds4

About [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

[(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 132989827) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name[(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID132989827
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name[(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCC(=O)N1O[C@]2(C)C(C)=C(C)[C@@]1(C)[C@]2(C)COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C24H30N2O6/c1-12-13(2)24(6)22(4,23(12,5)26(32-24)14(3)27)11-31-17(28)10-25-20(29)18-15-7-8-16(9-15)19(18)21(25)30/h7-8,15-16,18-19H,9-11H2,1-6H3/t15-,16+,18+,19-,22-,23-,24+/m0/s1
InChIKeyZATCYJXXQHRBNN-BSQFCTLSSA-N
XLogP2.00
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 132989827) is [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is CC(=O)N1O[C@]2(C)C(C)=C(C)[C@@]1(C)[C@]2(C)COC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is ZATCYJXXQHRBNN-BSQFCTLSSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-12-13(2)24(6)22(4,23(12,5)26(32-24)14(3)27)11-31-17(28)10-25-20(29)18-15-7-8-16(9-15)19(18)21(25)30/h7-8,15-16,18-19H,9-11H2,1-6H3/t15-,16+,18+,19-,22-,23-,24+/m0/s1.
What are the key properties of [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
[(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 442.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7R)-3-acetyl-1,4,5,6,7-pentamethyl-2-oxa-3-azabicyclo[2.2.1]hept-5-en-7-yl]methyl 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 132989827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).