[(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone

C25H36F3N3O3 — CID 10457994

IUPAC[(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone
SMILESCC1COCCC1N(C)[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3[O-])C2)(C(C)C)C1
InChIInChI=1S/C25H36F3N3O3/c1-16(2)24(8-5-20(12-24)29(4)21-7-10-34-15-17(21)3)23(32)30-9-6-22-18(13-30)11-19(14-31(22)33)25(26,27)28/h11,14,16-17,20-21H,5-10,12-13,15H2,1-4H3/t17?,20-,21?,24+/m1/s1
InChIKeyZNFDQHJQQVSERF-LNZMKWDQSA-N
MW483.58 g/mol
LogP3.78
Rot. Bonds4

About [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone

[(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone (PubChem CID 10457994) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone
PubChem CID10457994
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name[(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone
SMILESCC1COCCC1N(C)[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3[O-])C2)(C(C)C)C1
InChIInChI=1S/C25H36F3N3O3/c1-16(2)24(8-5-20(12-24)29(4)21-7-10-34-15-17(21)3)23(32)30-9-6-22-18(13-30)11-19(14-31(22)33)25(26,27)28/h11,14,16-17,20-21H,5-10,12-13,15H2,1-4H3/t17?,20-,21?,24+/m1/s1
InChIKeyZNFDQHJQQVSERF-LNZMKWDQSA-N
XLogP3.78
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone?
The IUPAC name of [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone (CID 10457994) is [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone is CC1COCCC1N(C)[C@@H]1CC[C@@](C(=O)N2CCc3c(cc(C(F)(F)F)c[n+]3[O-])C2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone?
The InChIKey is ZNFDQHJQQVSERF-LNZMKWDQSA-N. The full InChI is InChI=1S/C25H36F3N3O3/c1-16(2)24(8-5-20(12-24)29(4)21-7-10-34-15-17(21)3)23(32)30-9-6-22-18(13-30)11-19(14-31(22)33)25(26,27)28/h11,14,16-17,20-21H,5-10,12-13,15H2,1-4H3/t17?,20-,21?,24+/m1/s1.
What are the key properties of [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone?
[(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone has a molecular weight of 483.58 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[methyl-(3-methyloxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[1-oxido-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]methanone is sourced from PubChem (CID 10457994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).