(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

C25H30F3N5O2 — CID 71222231

IUPAC(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
SMILESCC1C2C(n3cnnc3)c3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C25H30F3N5O2/c1-15-21-22(32-13-29-30-14-32)20-3-2-17(25(26,27)28)10-16(20)12-33(21)23(34)24(15)7-4-19(11-24)31-18-5-8-35-9-6-18/h2-3,10,13-15,18-19,21-22,31H,4-9,11-12H2,1H3/t15?,19-,21?,22?,24+/m1/s1
InChIKeyOUFGYOAXSNECHU-LBMRUUQCSA-N
MW489.54 g/mol
LogP3.55
Rot. Bonds3

About (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

(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 (PubChem CID 71222231) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71222231
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name(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
SMILESCC1C2C(n3cnnc3)c3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C25H30F3N5O2/c1-15-21-22(32-13-29-30-14-32)20-3-2-17(25(26,27)28)10-16(20)12-33(21)23(34)24(15)7-4-19(11-24)31-18-5-8-35-9-6-18/h2-3,10,13-15,18-19,21-22,31H,4-9,11-12H2,1H3/t15?,19-,21?,22?,24+/m1/s1
InChIKeyOUFGYOAXSNECHU-LBMRUUQCSA-N
XLogP3.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C2C(n3cnnc3)c3ccc(C(F)(F)F)cc3CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2.
What is the InChIKey of (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?
The InChIKey is OUFGYOAXSNECHU-LBMRUUQCSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-15-21-22(32-13-29-30-14-32)20-3-2-17(25(26,27)28)10-16(20)12-33(21)23(34)24(15)7-4-19(11-24)31-18-5-8-35-9-6-18/h2-3,10,13-15,18-19,21-22,31H,4-9,11-12H2,1H3/t15?,19-,21?,22?,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.54 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71222231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).