(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one

C23H29F3N2O2 — CID 71222188

IUPAC(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
SMILESCC1C2Cc3cc(C(F)(F)F)ccc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C23H29F3N2O2/c1-14-20-11-16-10-17(23(24,25)26)3-2-15(16)13-28(20)21(29)22(14)7-4-19(12-22)27-18-5-8-30-9-6-18/h2-3,10,14,18-20,27H,4-9,11-13H2,1H3/t14?,19-,20?,22+/m1/s1
InChIKeyWQWAQXXNCNBOMQ-NLSRQCNQSA-N
MW422.49 g/mol
LogP3.92
Rot. Bonds2

About (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one

(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one (PubChem CID 71222188) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)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'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
PubChem CID71222188
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
SMILESCC1C2Cc3cc(C(F)(F)F)ccc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C23H29F3N2O2/c1-14-20-11-16-10-17(23(24,25)26)3-2-15(16)13-28(20)21(29)22(14)7-4-19(12-22)27-18-5-8-30-9-6-18/h2-3,10,14,18-20,27H,4-9,11-13H2,1H3/t14?,19-,20?,22+/m1/s1
InChIKeyWQWAQXXNCNBOMQ-NLSRQCNQSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one with MolForge

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Related Compounds

(2S)-1-methyl-3'-[[(3S,4S)-3-methyloxan-4-yl]amino]-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 162580384
(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
CID 71088303
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-10-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 71222231
(2S)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione
CID 70960541
(2S)-1-methyl-3'-(oxan-4-ylamino)-7-phenylspiro[1,5,6,7,8,8a-hexahydroindolizine-2,1'-cyclopentane]-3-one
CID 70889148
tert-butyl N-[(1'R,8S)-9-methyl-7-oxo-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]carbamate
CID 70864503
(3'R,8S)-3'-[(4-hydroxy-4-methylpentan-2-yl)amino]-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71197228
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71069535
(3'R,8S)-3'-amino-9-methyl-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-b][2,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71088526
N-[(1'R,8S)-3-bromo-9-methyl-7-oxospiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,3'-cyclopentane]-1'-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
CID 89043689

Frequently Asked Questions

What is the IUPAC name of (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)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'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one (CID 71222188) is (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)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'-(oxan-4-ylamino)-8-(trifluoromethyl)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'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one is CC1C2Cc3cc(C(F)(F)F)ccc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2.
What is the InChIKey of (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
The InChIKey is WQWAQXXNCNBOMQ-NLSRQCNQSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-14-20-11-16-10-17(23(24,25)26)3-2-15(16)13-28(20)21(29)22(14)7-4-19(12-22)27-18-5-8-30-9-6-18/h2-3,10,14,18-20,27H,4-9,11-13H2,1H3/t14?,19-,20?,22+/m1/s1.
What are the key properties of (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one has a molecular weight of 422.49 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-8-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one is sourced from PubChem (CID 71222188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).