[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

C26H34N2O5 — CID 10623606

IUPAC[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@H]3[C@H]1CC[C@@H]32
InChIInChI=1S/C26H34N2O5/c1-4-27-14-26(12-11-21(32-3)23-18(26)9-10-20(23)27)15-33-25(31)17-7-5-6-8-19(17)28-22(29)13-16(2)24(28)30/h5-8,16,18,20-21,23H,4,9-15H2,1-3H3/t16-,18-,20+,21-,23-,26-/m0/s1
InChIKeyWKGPGGYEGHVYEL-QMCRYMRYSA-N
MW454.57 g/mol
LogP3.27
Rot. Bonds6

About [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 10623606) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID10623606
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@H]3[C@H]1CC[C@@H]32
InChIInChI=1S/C26H34N2O5/c1-4-27-14-26(12-11-21(32-3)23-18(26)9-10-20(23)27)15-33-25(31)17-7-5-6-8-19(17)28-22(29)13-16(2)24(28)30/h5-8,16,18,20-21,23H,4,9-15H2,1-3H3/t16-,18-,20+,21-,23-,26-/m0/s1
InChIKeyWKGPGGYEGHVYEL-QMCRYMRYSA-N
XLogP3.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 162077182
[(2R,3R,4S,5S,6S,8R,13S,17R,18S)-11-ethyl-4,8,9-trihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 24884095
[(1S,4S,5R,6S,8R,9R,13R,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 16759265
(3-ethyl-8,12,14,17-tetramethoxy-16-oxo-3-azahexacyclo[7.6.3.110,13.01,11.02,9.05,18]nonadecan-5-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 163040152
[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 177477502
[(2R,3R,4S,5R,6S,8R,9R,10R,13S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 44891378
[(1S,2R,3R,4R,5S,6R,8S,12R,13S,16R,19S,20S,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 125039019
[(6S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 42622685
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17S,18R)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 129471045
(8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 163087563
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8-ethoxy-11-ethyl-9-hydroxy-6,16,18-trimethoxy-4-propanoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 163087564
[(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 10794796

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 10623606) is [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@H]3[C@H]1CC[C@@H]32.
What is the InChIKey of [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WKGPGGYEGHVYEL-QMCRYMRYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-4-27-14-26(12-11-21(32-3)23-18(26)9-10-20(23)27)15-33-25(31)17-7-5-6-8-19(17)28-22(29)13-16(2)24(28)30/h5-8,16,18,20-21,23H,4,9-15H2,1-3H3/t16-,18-,20+,21-,23-,26-/m0/s1.
What are the key properties of [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 454.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7S,8S,9S)-3-ethyl-9-methoxy-3-azatricyclo[5.4.0.04,8]undecan-1-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 10623606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).