(2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one

C25H31F3N2O3 — CID 71222176

IUPAC(2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
SMILESCC1C2Cc3ccc(C(=O)C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](N(C)C1CCOCC1)C2
InChIInChI=1S/C25H31F3N2O3/c1-15-21-12-16-3-4-17(22(31)25(26,27)28)11-18(16)14-30(21)23(32)24(15)8-5-20(13-24)29(2)19-6-9-33-10-7-19/h3-4,11,15,19-21H,5-10,12-14H2,1-2H3/t15?,20-,21?,24+/m1/s1
InChIKeyKYGGTVNDQZYBHA-IKLSNFIMSA-N
MW464.53 g/mol
LogP3.98
Rot. Bonds3

About (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one

(2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one (PubChem CID 71222176) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
PubChem CID71222176
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name(2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
SMILESCC1C2Cc3ccc(C(=O)C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](N(C)C1CCOCC1)C2
InChIInChI=1S/C25H31F3N2O3/c1-15-21-12-16-3-4-17(22(31)25(26,27)28)11-18(16)14-30(21)23(32)24(15)8-5-20(13-24)29(2)19-6-9-33-10-7-19/h3-4,11,15,19-21H,5-10,12-14H2,1-2H3/t15?,20-,21?,24+/m1/s1
InChIKeyKYGGTVNDQZYBHA-IKLSNFIMSA-N
XLogP3.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
The IUPAC name of (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one (CID 71222176) is (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one.
What is the SMILES notation for (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
The canonical SMILES for (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one is CC1C2Cc3ccc(C(=O)C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](N(C)C1CCOCC1)C2.
What is the InChIKey of (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
The InChIKey is KYGGTVNDQZYBHA-IKLSNFIMSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-15-21-12-16-3-4-17(22(31)25(26,27)28)11-18(16)14-30(21)23(32)24(15)8-5-20(13-24)29(2)19-6-9-33-10-7-19/h3-4,11,15,19-21H,5-10,12-14H2,1-2H3/t15?,20-,21?,24+/m1/s1.
What are the key properties of (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
(2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one has a molecular weight of 464.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R)-1-methyl-3'-[methyl(oxan-4-yl)amino]-7-(2,2,2-trifluoroacetyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one is sourced from PubChem (CID 71222176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).