(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide

C24H30F3N3O3 — CID 71222220

IUPAC(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide
SMILESCC1C2Cc3c(cc(C(F)(F)F)cc3C(N)=O)CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C24H30F3N3O3/c1-13-20-10-18-14(8-15(24(25,26)27)9-19(18)21(28)31)12-30(20)22(32)23(13)5-2-17(11-23)29-16-3-6-33-7-4-16/h8-9,13,16-17,20,29H,2-7,10-12H2,1H3,(H2,28,31)/t13?,17-,20?,23+/m1/s1
InChIKeyHHUTWBAPOYZWSH-GMKUWITJSA-N
MW465.52 g/mol
LogP3.01
Rot. Bonds3

About (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide

(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide (PubChem CID 71222220) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide.

Molecular Properties

Compound Name(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide
PubChem CID71222220
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC Name(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide
SMILESCC1C2Cc3c(cc(C(F)(F)F)cc3C(N)=O)CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2
InChIInChI=1S/C24H30F3N3O3/c1-13-20-10-18-14(8-15(24(25,26)27)9-19(18)21(28)31)12-30(20)22(32)23(13)5-2-17(11-23)29-16-3-6-33-7-4-16/h8-9,13,16-17,20,29H,2-7,10-12H2,1H3,(H2,28,31)/t13?,17-,20?,23+/m1/s1
InChIKeyHHUTWBAPOYZWSH-GMKUWITJSA-N
XLogP3.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide?
The IUPAC name of (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide (CID 71222220) is (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide.
What is the SMILES notation for (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide?
The canonical SMILES for (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide is CC1C2Cc3c(cc(C(F)(F)F)cc3C(N)=O)CN2C(=O)[C@]12CC[C@@H](NC1CCOCC1)C2.
What is the InChIKey of (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide?
The InChIKey is HHUTWBAPOYZWSH-GMKUWITJSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-13-20-10-18-14(8-15(24(25,26)27)9-19(18)21(28)31)12-30(20)22(32)23(13)5-2-17(11-23)29-16-3-6-33-7-4-16/h8-9,13,16-17,20,29H,2-7,10-12H2,1H3,(H2,28,31)/t13?,17-,20?,23+/m1/s1.
What are the key properties of (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide?
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-3-oxo-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-9-carboxamide is sourced from PubChem (CID 71222220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).