(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

C24H31F3N2O2 — CID 162580384

IUPAC(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
SMILESCC1C2Cc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(N[C@H]1CCOC[C@H]1C)C2
InChIInChI=1S/C24H31F3N2O2/c1-14-13-31-8-6-20(14)28-19-5-7-23(11-19)15(2)21-10-16-3-4-18(24(25,26)27)9-17(16)12-29(21)22(23)30/h3-4,9,14-15,19-21,28H,5-8,10-13H2,1-2H3/t14-,15?,19?,20+,21?,23+/m1/s1
InChIKeyLEZWHLIIZYMEIS-MTKPTVMTSA-N
MW436.52 g/mol
LogP4.16
Rot. Bonds2

About (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

(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 (PubChem CID 162580384) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162580384
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name(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
SMILESCC1C2Cc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(N[C@H]1CCOC[C@H]1C)C2
InChIInChI=1S/C24H31F3N2O2/c1-14-13-31-8-6-20(14)28-19-5-7-23(11-19)15(2)21-10-16-3-4-18(24(25,26)27)9-17(16)12-29(21)22(23)30/h3-4,9,14-15,19-21,28H,5-8,10-13H2,1-2H3/t14-,15?,19?,20+,21?,23+/m1/s1
InChIKeyLEZWHLIIZYMEIS-MTKPTVMTSA-N
XLogP4.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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)-1-methyl-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,3'-cyclopentane]-1',3-dione
CID 70960541
(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
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
(2S)-3'-[(3-methoxyoxan-4-yl)amino]-1-methyl-7-phenylspiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
CID 70987422
(3'R,7S)-3'-[(3-methoxyoxan-4-yl)amino]-8-methyl-2-[6-(trifluoromethyl)pyrimidin-4-yl]spiro[3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-7,1'-cyclopentane]-6-one
CID 70953674
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
(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
2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 142827000
(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
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C2Cc3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CCC(N[C@H]1CCOC[C@H]1C)C2.
What is the InChIKey of (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?
The InChIKey is LEZWHLIIZYMEIS-MTKPTVMTSA-N. The full InChI is InChI=1S/C24H31F3N2O2/c1-14-13-31-8-6-20(14)28-19-5-7-23(11-19)15(2)21-10-16-3-4-18(24(25,26)27)9-17(16)12-29(21)22(23)30/h3-4,9,14-15,19-21,28H,5-8,10-13H2,1-2H3/t14-,15?,19?,20+,21?,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.52 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162580384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).