4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione

C49H69F3N6O5 — CID 154670362

IUPAC4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione
SMILESC=C(C)/C(=C\C(=C/C)N1CCC(CCN2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnc(C(F)(F)F)cc45)cc3OC)CC2)CC1)CCC.CC.CC1CCC(=O)NC1=O
InChIInChI=1S/C41H54F3N5O3.C6H9NO2.C2H6/c1-8-10-30(28(3)4)21-32(9-2)49-15-12-29(13-16-49)11-14-47-17-19-48(20-18-47)27-36-37(51-6)22-31(23-38(36)52-7)35-26-46(5)40(50)34-25-45-39(24-33(34)35)41(42,43)44;1-4-2-3-5(8)7-6(4)9;1-2/h9,21-26,29H,3,8,10-20,27H2,1-2,4-7H3;4H,2-3H2,1H3,(H,7,8,9);1-2H3/b30-21-,32-9+;;
InChIKeyJWECUSZLNITGDT-CTUVQMSJSA-N
MW879.12 g/mol
LogP9.15
Rot. Bonds13

About 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione

4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione (PubChem CID 154670362) has the molecular formula C49H69F3N6O5 and a molecular weight of 879.12 g/mol. Its IUPAC name is 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione
PubChem CID154670362
Molecular FormulaC49H69F3N6O5
Molecular Weight879.12 g/mol
Exact Mass878.53
IUPAC Name4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione
SMILESC=C(C)/C(=C\C(=C/C)N1CCC(CCN2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnc(C(F)(F)F)cc45)cc3OC)CC2)CC1)CCC.CC.CC1CCC(=O)NC1=O
InChIInChI=1S/C41H54F3N5O3.C6H9NO2.C2H6/c1-8-10-30(28(3)4)21-32(9-2)49-15-12-29(13-16-49)11-14-47-17-19-48(20-18-47)27-36-37(51-6)22-31(23-38(36)52-7)35-26-46(5)40(50)34-25-45-39(24-33(34)35)41(42,43)44;1-4-2-3-5(8)7-6(4)9;1-2/h9,21-26,29H,3,8,10-20,27H2,1-2,4-7H3;4H,2-3H2,1H3,(H,7,8,9);1-2H3/b30-21-,32-9+;;
InChIKeyJWECUSZLNITGDT-CTUVQMSJSA-N
XLogP9.15
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione with MolForge

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Related Compounds

4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One
CID 118796358
2-((2,6-Dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)(methyl)amino)-N-(8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)octyl)acetamide
CID 139370810
3-[6-[7-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154672342
4-[4-[(3-Aminoazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-1,2-dihydro-2,7-naphthyridin-1-one
CID 134258764
4-[[[2,6-Dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 139370813
methyl]-N-[8-(phenylamino)octyl]azetidine-3-carboxamide
CID 139370884
(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methylazetidine-2-carboxamide
CID 139370930
4-[3,5-Dimethoxy-4-[(methylamino)methyl]phenyl]-2-methyl-1,2-dihydro-2,7-naphthyridin-1-one
CID 139370961
2-Cyclopropyl-4-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-2,7-naphthyridin-1-one
CID 139370990
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 139371116
2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]acetamide
CID 139371164
2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide
CID 139371218

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione?
The IUPAC name of 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione (CID 154670362) is 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione.
What is the SMILES notation for 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione?
The canonical SMILES for 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione is C=C(C)/C(=C\C(=C/C)N1CCC(CCN2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnc(C(F)(F)F)cc45)cc3OC)CC2)CC1)CCC.CC.CC1CCC(=O)NC1=O.
What is the InChIKey of 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione?
The InChIKey is JWECUSZLNITGDT-CTUVQMSJSA-N. The full InChI is InChI=1S/C41H54F3N5O3.C6H9NO2.C2H6/c1-8-10-30(28(3)4)21-32(9-2)49-15-12-29(13-16-49)11-14-47-17-19-48(20-18-47)27-36-37(51-6)22-31(23-38(36)52-7)35-26-46(5)40(50)34-25-45-39(24-33(34)35)41(42,43)44;1-4-2-3-5(8)7-6(4)9;1-2/h9,21-26,29H,3,8,10-20,27H2,1-2,4-7H3;4H,2-3H2,1H3,(H,7,8,9);1-2H3/b30-21-,32-9+;;.
What are the key properties of 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione?
4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione has a molecular weight of 879.12 g/mol, XLogP of 9.15, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethoxy-4-[[4-[2-[1-[(2E,4Z)-5-prop-1-en-2-ylocta-2,4-dien-3-yl]piperidin-4-yl]ethyl]piperazin-1-yl]methyl]phenyl]-2-methyl-6-(trifluoromethyl)-2,7-naphthyridin-1-one;ethane;3-methylpiperidine-2,6-dione is sourced from PubChem (CID 154670362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).