[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone

C23H33F3N3O3+ — CID 142976759

IUPAC[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone
SMILESCO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(N(C)C3CCOCC3C)C1)C2
InChIInChI=1S/C23H33F3N3O3/c1-15-14-32-9-7-20(15)27(2)19-5-4-16(11-19)22(30)28-8-6-21-17(12-28)10-18(23(24,25)26)13-29(21)31-3/h10,13,15-16,19-20H,4-9,11-12,14H2,1-3H3/q+1
InChIKeyQPDUGJSEJAQOTR-UHFFFAOYSA-N
MW456.53 g/mol
LogP2.46
Rot. Bonds4

About [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone

[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone (PubChem CID 142976759) has the molecular formula C23H33F3N3O3+ and a molecular weight of 456.53 g/mol. Its IUPAC name is [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone.

Molecular Properties

Compound Name[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone
PubChem CID142976759
Molecular FormulaC23H33F3N3O3+
Molecular Weight456.53 g/mol
Exact Mass456.25
IUPAC Name[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone
SMILESCO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(N(C)C3CCOCC3C)C1)C2
InChIInChI=1S/C23H33F3N3O3/c1-15-14-32-9-7-20(15)27(2)19-5-4-16(11-19)22(30)28-8-6-21-17(12-28)10-18(23(24,25)26)13-29(21)31-3/h10,13,15-16,19-20H,4-9,11-12,14H2,1-3H3/q+1
InChIKeyQPDUGJSEJAQOTR-UHFFFAOYSA-N
XLogP2.46
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone with MolForge

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Related Compounds

[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(1S)-3-[[(3R,4S)-3-methyloxan-4-yl]amino]cyclopentyl]methanone;propane
CID 142826670
[(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
ethane;(2R)-1-[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-2-methyl-5-[(3-methyloxan-4-yl)amino]pentan-1-one;1,1,1-trifluoroethane
CID 142826581
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[1-hydroxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[(3R)-3-[(2-methoxycyclohexyl)amino]cyclopentyl]methanone;propane
CID 142977023
[3-[methyl(oxolan-3-yl)amino]cyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 143492729
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
ethane;2,2,2-trifluoro-N-[3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]-N-(oxan-4-yl)acetamide
CID 142827095
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796

Frequently Asked Questions

What is the IUPAC name of [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone?
The IUPAC name of [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone (CID 142976759) is [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone.
What is the SMILES notation for [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone?
The canonical SMILES for [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone is CO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(N(C)C3CCOCC3C)C1)C2.
What is the InChIKey of [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone?
The InChIKey is QPDUGJSEJAQOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N3O3/c1-15-14-32-9-7-20(15)27(2)19-5-4-16(11-19)22(30)28-8-6-21-17(12-28)10-18(23(24,25)26)13-29(21)31-3/h10,13,15-16,19-20H,4-9,11-12,14H2,1-3H3/q+1.
What are the key properties of [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone?
[1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone has a molecular weight of 456.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-yl]-[3-[methyl-(3-methyloxan-4-yl)amino]cyclopentyl]methanone is sourced from PubChem (CID 142976759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).