[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

C25H39F3N3O3+ — CID 142826670

IUPAC[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
SMILESCCC.CO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@H]1CCC(N[C@H]3CCOC[C@@H]3C)C1)C2
InChIInChI=1S/C22H31F3N3O3.C3H8/c1-14-13-31-8-6-19(14)26-18-4-3-15(10-18)21(29)27-7-5-20-16(11-27)9-17(22(23,24)25)12-28(20)30-2;1-3-2/h9,12,14-15,18-19,26H,3-8,10-11,13H2,1-2H3;3H2,1-2H3/q+1;/t14-,15-,18?,19-;/m0./s1
InChIKeyCFCUCHMHSZVMQJ-YMQYKFGHSA-N
MW486.60 g/mol
LogP3.54
Rot. Bonds4

About [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

[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 (PubChem CID 142826670) has the molecular formula C25H39F3N3O3+ and a molecular weight of 486.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142826670
Molecular FormulaC25H39F3N3O3+
Molecular Weight486.60 g/mol
Exact Mass486.29
IUPAC Name[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
SMILESCCC.CO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@H]1CCC(N[C@H]3CCOC[C@@H]3C)C1)C2
InChIInChI=1S/C22H31F3N3O3.C3H8/c1-14-13-31-8-6-19(14)26-18-4-3-15(10-18)21(29)27-7-5-20-16(11-27)9-17(22(23,24)25)12-28(20)30-2;1-3-2/h9,12,14-15,18-19,26H,3-8,10-11,13H2,1-2H3;3H2,1-2H3/q+1;/t14-,15-,18?,19-;/m0./s1
InChIKeyCFCUCHMHSZVMQJ-YMQYKFGHSA-N
XLogP3.54
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[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
[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
[(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;(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
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 142976977
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;propane
CID 143164038
methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane
CID 142826891
2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC.CO[n+]1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@H]1CCC(N[C@H]3CCOC[C@@H]3C)C1)C2.
What is the InChIKey of [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?
The InChIKey is CFCUCHMHSZVMQJ-YMQYKFGHSA-N. The full InChI is InChI=1S/C22H31F3N3O3.C3H8/c1-14-13-31-8-6-19(14)26-18-4-3-15(10-18)21(29)27-7-5-20-16(11-27)9-17(22(23,24)25)12-28(20)30-2;1-3-2/h9,12,14-15,18-19,26H,3-8,10-11,13H2,1-2H3;3H2,1-2H3/q+1;/t14-,15-,18?,19-;/m0./s1.
What are the key properties of [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?
[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 has a molecular weight of 486.60 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 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]-[(1S)-3-[[(3R,4S)-3-methyloxan-4-yl]amino]cyclopentyl]methanone;propane is sourced from PubChem (CID 142826670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).