methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

C23H23N3O7 — CID 98299624

IUPACmethyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12
InChIInChI=1S/C23H23N3O7/c1-31-14-7-5-13(6-8-14)26-20(28)17-18(21(26)29)23(12-16(27)32-2)22(30)24-9-10-25(23)19(17)15-4-3-11-33-15/h3-8,11,17-19H,9-10,12H2,1-2H3,(H,24,30)/t17-,18+,19-,23+/m1/s1
InChIKeyIAVIOSIECRAVBW-KCESLBEFSA-N
MW453.45 g/mol
LogP0.88
Rot. Bonds5

About methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (PubChem CID 98299624) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
PubChem CID98299624
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Namemethyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12
InChIInChI=1S/C23H23N3O7/c1-31-14-7-5-13(6-8-14)26-20(28)17-18(21(26)29)23(12-16(27)32-2)22(30)24-9-10-25(23)19(17)15-4-3-11-33-15/h3-8,11,17-19H,9-10,12H2,1-2H3,(H,24,30)/t17-,18+,19-,23+/m1/s1
InChIKeyIAVIOSIECRAVBW-KCESLBEFSA-N
XLogP0.88
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (CID 98299624) is methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12.
What is the InChIKey of methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The InChIKey is IAVIOSIECRAVBW-KCESLBEFSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-31-14-7-5-13(6-8-14)26-20(28)17-18(21(26)29)23(12-16(27)32-2)22(30)24-9-10-25(23)19(17)15-4-3-11-33-15/h3-8,11,17-19H,9-10,12H2,1-2H3,(H,24,30)/t17-,18+,19-,23+/m1/s1.
What are the key properties of methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate has a molecular weight of 453.45 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,6R,7S)-7-(furan-2-yl)-4-(4-methoxyphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is sourced from PubChem (CID 98299624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).