(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone
C76H99ClF3N9O10 — CID 158882762
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone
SMILESCCCOc1cc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)ccc1OC.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(C)=O)n2CCN3C)ccc1OCC(C)C.Cc1cc(C(=O)N2CCC3(CC2)c2cc(C(=O)C(F)(F)F)cn2C(C)(C)CN3C)ccc1OC(C)C
InChIInChI=1S/C27H34F3N3O3.C26H35N3O4.C23H30ClN3O3/c1-17(2)36-21-8-7-19(13-18(21)3)24(35)32-11-9-26(10-12-32)22-14-20(23(34)27(28,29)30)15-33(22)25(4,5)16-31(26)6;1-18(2)17-33-22-8-6-20(16-23(22)32-5)25(31)28-12-10-26(11-13-28)24-9-7-21(19(3)30)29(24)15-14-27(26)4;1-4-15-30-19-16-17(5-6-18(19)29-3)22(28)26-11-9-23(10-12-26)20-7-8-21(24)27(20)14-13-25(23)2/h7-8,13-15,17H,9-12,16H2,1-6H3;6-9,16,18H,10-15,17H2,1-5H3;5-8,16H,4,9-15H2,1-3H3
InChIKeyJDFSPYNLJRAWHC-UHFFFAOYSA-N
MW1391.13 g/mol
LogP12.97
Rot. Bonds15
About (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone
(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone (PubChem CID 158882762) has the molecular formula C76H99ClF3N9O10 and a molecular weight of 1391.13 g/mol. Its IUPAC name is (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone.
Molecular Properties
| Compound Name | (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone |
|---|---|
| PubChem CID | 158882762 |
| Molecular Formula | C76H99ClF3N9O10 |
| Molecular Weight | 1391.13 g/mol |
| Exact Mass | 1389.72 |
| IUPAC Name | (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone |
| SMILES | CCCOc1cc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)ccc1OC.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(C)=O)n2CCN3C)ccc1OCC(C)C.Cc1cc(C(=O)N2CCC3(CC2)c2cc(C(=O)C(F)(F)F)cn2C(C)(C)CN3C)ccc1OC(C)C |
| InChI | InChI=1S/C27H34F3N3O3.C26H35N3O4.C23H30ClN3O3/c1-17(2)36-21-8-7-19(13-18(21)3)24(35)32-11-9-26(10-12-32)22-14-20(23(34)27(28,29)30)15-33(22)25(4,5)16-31(26)6;1-18(2)17-33-22-8-6-20(16-23(22)32-5)25(31)28-12-10-26(11-13-28)24-9-7-21(19(3)30)29(24)15-14-27(26)4;1-4-15-30-19-16-17(5-6-18(19)29-3)22(28)26-11-9-23(10-12-26)20-7-8-21(24)27(20)14-13-25(23)2/h7-8,13-15,17H,9-12,16H2,1-6H3;6-9,16,18H,10-15,17H2,1-5H3;5-8,16H,4,9-15H2,1-3H3 |
| InChIKey | JDFSPYNLJRAWHC-UHFFFAOYSA-N |
| XLogP | 12.97 |
| TPSA | 165.73 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1391.13 |
| LogP ≤ 5 | 12.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone?
The IUPAC name of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone (CID 158882762) is (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone.
What is the SMILES notation for (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone?
The canonical SMILES for (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone is CCCOc1cc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)ccc1OC.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(C)=O)n2CCN3C)ccc1OCC(C)C.Cc1cc(C(=O)N2CCC3(CC2)c2cc(C(=O)C(F)(F)F)cn2C(C)(C)CN3C)ccc1OC(C)C.
What is the InChIKey of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone?
The InChIKey is JDFSPYNLJRAWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O3.C26H35N3O4.C23H30ClN3O3/c1-17(2)36-21-8-7-19(13-18(21)3)24(35)32-11-9-26(10-12-32)22-14-20(23(34)27(28,29)30)15-33(22)25(4,5)16-31(26)6;1-18(2)17-33-22-8-6-20(16-23(22)32-5)25(31)28-12-10-26(11-13-28)24-9-7-21(19(3)30)29(24)15-14-27(26)4;1-4-15-30-19-16-17(5-6-18(19)29-3)22(28)26-11-9-23(10-12-26)20-7-8-21(24)27(20)14-13-25(23)2/h7-8,13-15,17H,9-12,16H2,1-6H3;6-9,16,18H,10-15,17H2,1-5H3;5-8,16H,4,9-15H2,1-3H3.
What are the key properties of (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone?
(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone has a molecular weight of 1391.13 g/mol, XLogP of 12.97, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-methoxy-3-propoxyphenyl)methanone;1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone is sourced from PubChem (CID 158882762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158882762 — identifiers, structure, computed properties (public domain)
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