1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen

C73H95ClF3N9O8 — CID 160542361

IUPAC1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen
SMILESCCC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(C(C)(C)O)c(C)c2)CC1.CCCCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1.CCCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1.[H][H]
InChIInChI=1S/C26H35N3O3.C25H30F3N3O3.C22H28ClN3O2.H2/c1-6-22(30)21-9-10-23-26(27(5)15-16-29(21)23)11-13-28(14-12-26)24(31)19-7-8-20(18(2)17-19)25(3,4)32;1-3-4-17-34-19-7-5-18(6-8-19)23(33)30-13-11-24(12-14-30)21-10-9-20(22(32)25(26,27)28)31(21)16-15-29(24)2;1-3-16-28-18-6-4-17(5-7-18)21(27)25-12-10-22(11-13-25)19-8-9-20(23)26(19)15-14-24(22)2;/h7-10,17,32H,6,11-16H2,1-5H3;5-10H,3-4,11-17H2,1-2H3;4-9H,3,10-16H2,1-2H3;1H
InChIKeyQWYLPQPMYZARLE-UHFFFAOYSA-N
MW1319.06 g/mol
LogP12.44
Rot. Bonds14

About 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen

1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen (PubChem CID 160542361) has the molecular formula C73H95ClF3N9O8 and a molecular weight of 1319.06 g/mol. Its IUPAC name is 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen
PubChem CID160542361
Molecular FormulaC73H95ClF3N9O8
Molecular Weight1319.06 g/mol
Exact Mass1317.69
IUPAC Name1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen
SMILESCCC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(C(C)(C)O)c(C)c2)CC1.CCCCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1.CCCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1.[H][H]
InChIInChI=1S/C26H35N3O3.C25H30F3N3O3.C22H28ClN3O2.H2/c1-6-22(30)21-9-10-23-26(27(5)15-16-29(21)23)11-13-28(14-12-26)24(31)19-7-8-20(18(2)17-19)25(3,4)32;1-3-4-17-34-19-7-5-18(6-8-19)23(33)30-13-11-24(12-14-30)21-10-9-20(22(32)25(26,27)28)31(21)16-15-29(24)2;1-3-16-28-18-6-4-17(5-7-18)21(27)25-12-10-22(11-13-25)19-8-9-20(23)26(19)15-14-24(22)2;/h7-10,17,32H,6,11-16H2,1-5H3;5-10H,3-4,11-17H2,1-2H3;4-9H,3,10-16H2,1-2H3;1H
InChIKeyQWYLPQPMYZARLE-UHFFFAOYSA-N
XLogP12.44
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.06
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?
The IUPAC name of 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen (CID 160542361) is 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen.
What is the SMILES notation for 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?
The canonical SMILES for 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen is CCC(=O)c1ccc2n1CCN(C)C21CCN(C(=O)c2ccc(C(C)(C)O)c(C)c2)CC1.CCCCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1.CCCOc1ccc(C(=O)N2CCC3(CC2)c2ccc(Cl)n2CCN3C)cc1.[H][H].
What is the InChIKey of 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?
The InChIKey is QWYLPQPMYZARLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3.C25H30F3N3O3.C22H28ClN3O2.H2/c1-6-22(30)21-9-10-23-26(27(5)15-16-29(21)23)11-13-28(14-12-26)24(31)19-7-8-20(18(2)17-19)25(3,4)32;1-3-4-17-34-19-7-5-18(6-8-19)23(33)30-13-11-24(12-14-30)21-10-9-20(22(32)25(26,27)28)31(21)16-15-29(24)2;1-3-16-28-18-6-4-17(5-7-18)21(27)25-12-10-22(11-13-25)19-8-9-20(23)26(19)15-14-24(22)2;/h7-10,17,32H,6,11-16H2,1-5H3;5-10H,3-4,11-17H2,1-2H3;4-9H,3,10-16H2,1-2H3;1H.
What are the key properties of 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen?
1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen has a molecular weight of 1319.06 g/mol, XLogP of 12.44, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(4-butoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(6-chloro-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl)-(4-propoxyphenyl)methanone;1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]propan-1-one;molecular hydrogen is sourced from PubChem (CID 160542361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).