(6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid

C32H38F3N3O3 — CID 146433183

IUPAC(6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid
SMILESO=C(O)[C@@H]1c2cc(F)ccc2[C@@H]2CCC3(CC(F)(F)C3)CC23C[C@@H](OCCCCc2ccc4c(n2)NCCC4)CN13
InChIInChI=1S/C32H38F3N3O3/c33-21-7-9-24-25(14-21)27(29(39)40)38-16-23(15-31(38)17-30(11-10-26(24)31)18-32(34,35)19-30)41-13-2-1-5-22-8-6-20-4-3-12-36-28(20)37-22/h6-9,14,23,26-27H,1-5,10-13,15-19H2,(H,36,37)(H,39,40)/t23-,26+,27+,31?/m1/s1
InChIKeyNROKLQSWTZWIOG-WOAJTTNTSA-N
MW569.67 g/mol
LogP6.25
Rot. Bonds7

About (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid

(6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid (PubChem CID 146433183) has the molecular formula C32H38F3N3O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid.

Molecular Properties

Compound Name(6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid
PubChem CID146433183
Molecular FormulaC32H38F3N3O3
Molecular Weight569.67 g/mol
Exact Mass569.29
IUPAC Name(6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid
SMILESO=C(O)[C@@H]1c2cc(F)ccc2[C@@H]2CCC3(CC(F)(F)C3)CC23C[C@@H](OCCCCc2ccc4c(n2)NCCC4)CN13
InChIInChI=1S/C32H38F3N3O3/c33-21-7-9-24-25(14-21)27(29(39)40)38-16-23(15-31(38)17-30(11-10-26(24)31)18-32(34,35)19-30)41-13-2-1-5-22-8-6-20-4-3-12-36-28(20)37-22/h6-9,14,23,26-27H,1-5,10-13,15-19H2,(H,36,37)(H,39,40)/t23-,26+,27+,31?/m1/s1
InChIKeyNROKLQSWTZWIOG-WOAJTTNTSA-N
XLogP6.25
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid?
The IUPAC name of (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid (CID 146433183) is (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid.
What is the SMILES notation for (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid?
The canonical SMILES for (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid is O=C(O)[C@@H]1c2cc(F)ccc2[C@@H]2CCC3(CC(F)(F)C3)CC23C[C@@H](OCCCCc2ccc4c(n2)NCCC4)CN13.
What is the InChIKey of (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid?
The InChIKey is NROKLQSWTZWIOG-WOAJTTNTSA-N. The full InChI is InChI=1S/C32H38F3N3O3/c33-21-7-9-24-25(14-21)27(29(39)40)38-16-23(15-31(38)17-30(11-10-26(24)31)18-32(34,35)19-30)41-13-2-1-5-22-8-6-20-4-3-12-36-28(20)37-22/h6-9,14,23,26-27H,1-5,10-13,15-19H2,(H,36,37)(H,39,40)/t23-,26+,27+,31?/m1/s1.
What are the key properties of (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid?
(6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid has a molecular weight of 569.67 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,13bS)-1',1',11-trifluoro-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]spiro[1,2,4,5,6,7,9,13b-octahydropyrrolo[2,1-e]phenanthridine-3,3'-cyclobutane]-9-carboxylic acid is sourced from PubChem (CID 146433183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).