ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

C27H29N3O5 — CID 98829893

IUPACethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C27H29N3O5/c1-4-35-20(31)15-27-22-21(24(32)30(25(22)33)19-11-7-17(3)8-12-19)23(18-9-5-16(2)6-10-18)29(27)14-13-28-26(27)34/h5-12,21-23H,4,13-15H2,1-3H3,(H,28,34)/t21-,22+,23+,27-/m0/s1
InChIKeyXMLXGBKNGMFWHC-MTPWMDRRSA-N
MW475.55 g/mol
LogP2.29
Rot. Bonds5

About ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (PubChem CID 98829893) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
PubChem CID98829893
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nameethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12
InChIInChI=1S/C27H29N3O5/c1-4-35-20(31)15-27-22-21(24(32)30(25(22)33)19-11-7-17(3)8-12-19)23(18-9-5-16(2)6-10-18)29(27)14-13-28-26(27)34/h5-12,21-23H,4,13-15H2,1-3H3,(H,28,34)/t21-,22+,23+,27-/m0/s1
InChIKeyXMLXGBKNGMFWHC-MTPWMDRRSA-N
XLogP2.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-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 ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (CID 98829893) is ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is CCOC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The InChIKey is XMLXGBKNGMFWHC-MTPWMDRRSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-4-35-20(31)15-27-22-21(24(32)30(25(22)33)19-11-7-17(3)8-12-19)23(18-9-5-16(2)6-10-18)29(27)14-13-28-26(27)34/h5-12,21-23H,4,13-15H2,1-3H3,(H,28,34)/t21-,22+,23+,27-/m0/s1.
What are the key properties of ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate has a molecular weight of 475.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,6S,7S)-4,7-bis(4-methylphenyl)-3,5,12-trioxo-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is sourced from PubChem (CID 98829893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).