[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
C32H36N4O6 — CID 15594211
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESCCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C32H36N4O6/c1-3-21-22-15-20(42-31(39)35-13-9-19(10-14-35)34-11-5-6-12-34)7-8-26(22)33-28-23(21)17-36-27(28)16-25-24(29(36)37)18-41-30(38)32(25,40)4-2/h7-8,15-16,19,40H,3-6,9-14,17-18H2,1-2H3/t32-/m0/s1
InChIKeyVXCZFPVDRHSBDF-YTTGMZPUSA-N
MW572.66 g/mol
LogP3.70
Rot. Bonds4
About [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 15594211) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate |
|---|---|
| PubChem CID | 15594211 |
| Molecular Formula | C32H36N4O6 |
| Molecular Weight | 572.66 g/mol |
| Exact Mass | 572.26 |
| IUPAC Name | [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate |
| SMILES | CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
| InChI | InChI=1S/C32H36N4O6/c1-3-21-22-15-20(42-31(39)35-13-9-19(10-14-35)34-11-5-6-12-34)7-8-26(22)33-28-23(21)17-36-27(28)16-25-24(29(36)37)18-41-30(38)32(25,40)4-2/h7-8,15-16,19,40H,3-6,9-14,17-18H2,1-2H3/t32-/m0/s1 |
| InChIKey | VXCZFPVDRHSBDF-YTTGMZPUSA-N |
| XLogP | 3.70 |
| TPSA | 114.20 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 572.66 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 15594211) is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.
What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is VXCZFPVDRHSBDF-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-3-21-22-15-20(42-31(39)35-13-9-19(10-14-35)34-11-5-6-12-34)7-8-26(22)33-28-23(21)17-36-27(28)16-25-24(29(36)37)18-41-30(38)32(25,40)4-2/h7-8,15-16,19,40H,3-6,9-14,17-18H2,1-2H3/t32-/m0/s1.
What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate?
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 15594211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 15594211 — identifiers, structure, computed properties (public domain)
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