4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one
C112H150ClF3N24O20S4 — CID 158830607
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one
SMILESCC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.O=C1NCCC1OCCC1(C(F)(F)F)CC1
InChIInChI=1S/3C28H38N6O5S.C18H22ClN5O3S.C10H14F3NO2/c3*1-27(2)17-19-5-4-13-32-14-9-23(30-32)40(37,38)31-25(35)20-6-7-22(29-24(20)34(27)18-19)33-15-8-21(26(33)36)39-16-12-28(3)10-11-28;1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12;11-10(12,13)9(2-3-9)4-6-16-7-1-5-14-8(7)15/h3*6-7,9,14,19,21H,4-5,8,10-13,15-18H2,1-3H3,(H,31,35);5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25);7H,1-6H2,(H,14,15)
InChIKeyIWZMEPLFZPVLRQ-UHFFFAOYSA-N
MW2373.29 g/mol
LogP13.40
Rot. Bonds19
About 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one
4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one (PubChem CID 158830607) has the molecular formula C112H150ClF3N24O20S4 and a molecular weight of 2373.29 g/mol. Its IUPAC name is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one |
|---|---|
| PubChem CID | 158830607 |
| Molecular Formula | C112H150ClF3N24O20S4 |
| Molecular Weight | 2373.29 g/mol |
| Exact Mass | 2371.00 |
| IUPAC Name | 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one |
| SMILES | CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.O=C1NCCC1OCCC1(C(F)(F)F)CC1 |
| InChI | InChI=1S/3C28H38N6O5S.C18H22ClN5O3S.C10H14F3NO2/c3*1-27(2)17-19-5-4-13-32-14-9-23(30-32)40(37,38)31-25(35)20-6-7-22(29-24(20)34(27)18-19)33-15-8-21(26(33)36)39-16-12-28(3)10-11-28;1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12;11-10(12,13)9(2-3-9)4-6-16-7-1-5-14-8(7)15/h3*6-7,9,14,19,21H,4-5,8,10-13,15-18H2,1-3H3,(H,31,35);5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25);7H,1-6H2,(H,14,15) |
| InChIKey | IWZMEPLFZPVLRQ-UHFFFAOYSA-N |
| XLogP | 13.40 |
| TPSA | 515.71 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2373.29 |
| LogP ≤ 5 | 13.40 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 36 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one (CID 158830607) is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one is CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.O=C1NCCC1OCCC1(C(F)(F)F)CC1.
What is the InChIKey of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?
The InChIKey is IWZMEPLFZPVLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H38N6O5S.C18H22ClN5O3S.C10H14F3NO2/c3*1-27(2)17-19-5-4-13-32-14-9-23(30-32)40(37,38)31-25(35)20-6-7-22(29-24(20)34(27)18-19)33-15-8-21(26(33)36)39-16-12-28(3)10-11-28;1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12;11-10(12,13)9(2-3-9)4-6-16-7-1-5-14-8(7)15/h3*6-7,9,14,19,21H,4-5,8,10-13,15-18H2,1-3H3,(H,31,35);5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25);7H,1-6H2,(H,14,15).
What are the key properties of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?
4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one has a molecular weight of 2373.29 g/mol, XLogP of 13.40, 19 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;tris(20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one);3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 158830607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158830607 — identifiers, structure, computed properties (public domain)
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