(2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
C33H33ClN8O6 — CID 154820647
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
SMILESCC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cn3cc(Cl)ccc3n2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2
InChIInChI=1S/C33H33ClN8O6/c1-19(2)12-25-32-39-27(18-47-32)31(45)37-23(13-20-6-4-3-5-7-20)29(43)35-10-11-41(16-22-14-24(40-48-22)30(44)38-25)33(46)26-17-42-15-21(34)8-9-28(42)36-26/h3-9,14-15,17-19,23,25H,10-13,16H2,1-2H3,(H,35,43)(H,37,45)(H,38,44)/t23-,25+/m0/s1
InChIKeyHCCYIZXLEUBILH-UKILVPOCSA-N
MW673.13 g/mol
LogP3.59
Rot. Bonds5
About (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
(2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (PubChem CID 154820647) has the molecular formula C33H33ClN8O6 and a molecular weight of 673.13 g/mol. Its IUPAC name is (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.
Molecular Properties
| Compound Name | (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione |
|---|---|
| PubChem CID | 154820647 |
| Molecular Formula | C33H33ClN8O6 |
| Molecular Weight | 673.13 g/mol |
| Exact Mass | 672.22 |
| IUPAC Name | (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione |
| SMILES | CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cn3cc(Cl)ccc3n2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 |
| InChI | InChI=1S/C33H33ClN8O6/c1-19(2)12-25-32-39-27(18-47-32)31(45)37-23(13-20-6-4-3-5-7-20)29(43)35-10-11-41(16-22-14-24(40-48-22)30(44)38-25)33(46)26-17-42-15-21(34)8-9-28(42)36-26/h3-9,14-15,17-19,23,25H,10-13,16H2,1-2H3,(H,35,43)(H,37,45)(H,38,44)/t23-,25+/m0/s1 |
| InChIKey | HCCYIZXLEUBILH-UKILVPOCSA-N |
| XLogP | 3.59 |
| TPSA | 176.97 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 673.13 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
The IUPAC name of (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione (CID 154820647) is (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione.
What is the SMILES notation for (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
The canonical SMILES for (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cn3cc(Cl)ccc3n2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2.
What is the InChIKey of (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
The InChIKey is HCCYIZXLEUBILH-UKILVPOCSA-N. The full InChI is InChI=1S/C33H33ClN8O6/c1-19(2)12-25-32-39-27(18-47-32)31(45)37-23(13-20-6-4-3-5-7-20)29(43)35-10-11-41(16-22-14-24(40-48-22)30(44)38-25)33(46)26-17-42-15-21(34)8-9-28(42)36-26/h3-9,14-15,17-19,23,25H,10-13,16H2,1-2H3,(H,35,43)(H,37,45)(H,38,44)/t23-,25+/m0/s1.
What are the key properties of (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione?
(2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione has a molecular weight of 673.13 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15S)-15-benzyl-10-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione is sourced from PubChem (CID 154820647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154820647 — identifiers, structure, computed properties (public domain)
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