(3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one

C24H33F3N4O4 — CID 70953695

IUPAC(3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one
SMILESCOC1COCCC1N[C@@H]1CC[C@@]2(C1)C(=O)N1CCN(c3cccc(C(F)(F)F)n3)CC1C2(C)O
InChIInChI=1S/C24H33F3N4O4/c1-22(33)19-13-30(20-5-3-4-18(29-20)24(25,26)27)9-10-31(19)21(32)23(22)8-6-15(12-23)28-16-7-11-35-14-17(16)34-2/h3-5,15-17,19,28,33H,6-14H2,1-2H3/t15-,16?,17?,19?,22?,23-/m1/s1
InChIKeyRZWUUYSYAMMEMC-OABSOORZSA-N
MW498.55 g/mol
LogP1.81
Rot. Bonds4

About (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one

(3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one (PubChem CID 70953695) has the molecular formula C24H33F3N4O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one.

Molecular Properties

Compound Name(3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one
PubChem CID70953695
Molecular FormulaC24H33F3N4O4
Molecular Weight498.55 g/mol
Exact Mass498.25
IUPAC Name(3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one
SMILESCOC1COCCC1N[C@@H]1CC[C@@]2(C1)C(=O)N1CCN(c3cccc(C(F)(F)F)n3)CC1C2(C)O
InChIInChI=1S/C24H33F3N4O4/c1-22(33)19-13-30(20-5-3-4-18(29-20)24(25,26)27)9-10-31(19)21(32)23(22)8-6-15(12-23)28-16-7-11-35-14-17(16)34-2/h3-5,15-17,19,28,33H,6-14H2,1-2H3/t15-,16?,17?,19?,22?,23-/m1/s1
InChIKeyRZWUUYSYAMMEMC-OABSOORZSA-N
XLogP1.81
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
The IUPAC name of (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one (CID 70953695) is (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one.
What is the SMILES notation for (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
The canonical SMILES for (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one is COC1COCCC1N[C@@H]1CC[C@@]2(C1)C(=O)N1CCN(c3cccc(C(F)(F)F)n3)CC1C2(C)O.
What is the InChIKey of (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
The InChIKey is RZWUUYSYAMMEMC-OABSOORZSA-N. The full InChI is InChI=1S/C24H33F3N4O4/c1-22(33)19-13-30(20-5-3-4-18(29-20)24(25,26)27)9-10-31(19)21(32)23(22)8-6-15(12-23)28-16-7-11-35-14-17(16)34-2/h3-5,15-17,19,28,33H,6-14H2,1-2H3/t15-,16?,17?,19?,22?,23-/m1/s1.
What are the key properties of (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one?
(3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one has a molecular weight of 498.55 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,7S)-8-hydroxy-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]spiro[1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one is sourced from PubChem (CID 70953695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).