(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

C23H32F3N3O2 — CID 71197228

IUPAC(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
SMILESCC(CC(C)(C)O)N[C@@H]1CC[C@@]2(C1)C(=O)N1Cc3cc(C(F)(F)F)cnc3CC1C2C
InChIInChI=1S/C23H32F3N3O2/c1-13(9-21(3,4)31)28-17-5-6-22(10-17)14(2)19-8-18-15(12-29(19)20(22)30)7-16(11-27-18)23(24,25)26/h7,11,13-14,17,19,28,31H,5-6,8-10,12H2,1-4H3/t13?,14?,17-,19?,22+/m1/s1
InChIKeyWPGMVTPISGBVPA-ZMUSXHEWSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds4

About (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

(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 (PubChem CID 71197228) has the molecular formula C23H32F3N3O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71197228
Molecular FormulaC23H32F3N3O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name(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
SMILESCC(CC(C)(C)O)N[C@@H]1CC[C@@]2(C1)C(=O)N1Cc3cc(C(F)(F)F)cnc3CC1C2C
InChIInChI=1S/C23H32F3N3O2/c1-13(9-21(3,4)31)28-17-5-6-22(10-17)14(2)19-8-18-15(12-29(19)20(22)30)7-16(11-27-18)23(24,25)26/h7,11,13-14,17,19,28,31H,5-6,8-10,12H2,1-4H3/t13?,14?,17-,19?,22+/m1/s1
InChIKeyWPGMVTPISGBVPA-ZMUSXHEWSA-N
XLogP3.68
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(8S)-9-methyl-3'-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-(trifluoromethyl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71104588
(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
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
(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
(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
(3'R,8S)-3-(fluoromethyl)-9-methyl-3'-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)spiro[5,9,9a,10-tetrahydropyrrolo[1,2-g][1,6]naphthyridine-8,1'-cyclopentane]-7-one
CID 71104635
(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
[3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 23533496
[3-(3-oxabicyclo[3.2.1]octan-8-ylamino)-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 23533506
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CC(C)(C)O)N[C@@H]1CC[C@@]2(C1)C(=O)N1Cc3cc(C(F)(F)F)cnc3CC1C2C.
What is the InChIKey of (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?
The InChIKey is WPGMVTPISGBVPA-ZMUSXHEWSA-N. The full InChI is InChI=1S/C23H32F3N3O2/c1-13(9-21(3,4)31)28-17-5-6-22(10-17)14(2)19-8-18-15(12-29(19)20(22)30)7-16(11-27-18)23(24,25)26/h7,11,13-14,17,19,28,31H,5-6,8-10,12H2,1-4H3/t13?,14?,17-,19?,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71197228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).