ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate

C43H44F3N8O5+ — CID 123184931

IUPACethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)C(n2ccc(=O)c3c2=C2CC=NC2N(CC2CCN(C(=O)c4ccccc4C(F)(F)F)CC2n2ccc(=O)c4c[nH+]c5[nH]ccc5c42)C=3)C1
InChIInChI=1S/C43H43F3N8O5/c1-3-59-42(58)51-16-10-25(2)33(23-51)53-18-13-36(56)31-22-52(40-29(38(31)53)9-15-48-40)21-26-11-17-50(41(57)27-6-4-5-7-32(27)43(44,45)46)24-34(26)54-19-12-35(55)30-20-49-39-28(37(30)54)8-14-47-39/h4-8,12-15,18-20,22,25-26,33-34,40H,3,9-11,16-17,21,23-24H2,1-2H3,(H,47,49)/p+1
InChIKeyISQIORAJWNNYSK-UHFFFAOYSA-O
MW809.87 g/mol
LogP3.93
Rot. Bonds6

About ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate

ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate (PubChem CID 123184931) has the molecular formula C43H44F3N8O5+ and a molecular weight of 809.87 g/mol. Its IUPAC name is ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate
PubChem CID123184931
Molecular FormulaC43H44F3N8O5+
Molecular Weight809.87 g/mol
Exact Mass809.34
IUPAC Nameethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)C(n2ccc(=O)c3c2=C2CC=NC2N(CC2CCN(C(=O)c4ccccc4C(F)(F)F)CC2n2ccc(=O)c4c[nH+]c5[nH]ccc5c42)C=3)C1
InChIInChI=1S/C43H43F3N8O5/c1-3-59-42(58)51-16-10-25(2)33(23-51)53-18-13-36(56)31-22-52(40-29(38(31)53)9-15-48-40)21-26-11-17-50(41(57)27-6-4-5-7-32(27)43(44,45)46)24-34(26)54-19-12-35(55)30-20-49-39-28(37(30)54)8-14-47-39/h4-8,12-15,18-20,22,25-26,33-34,40H,3,9-11,16-17,21,23-24H2,1-2H3,(H,47,49)/p+1
InChIKeyISQIORAJWNNYSK-UHFFFAOYSA-O
XLogP3.93
TPSA139.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[3-(Trifluoromethyl)-4-[(4-methyl-1-piperazinyl)methyl]phenyl]-3-[[[1H-pyrrolo[2,3-b]pyridine-5-yl]carbonyl]amino]-4-methylbenzamide
CID 25118036
1-(4-{[4-(dimethylamino)piperidin-1-yl]carbonyl}phenyl)-3-{4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}urea
CID 44599206
1-{4-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}-3-{4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}urea
CID 44599855
4-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291940
4-[[(3R)-1-benzylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277266
N-methyl-2-[[2-(6-morpholin-4-ylpyridin-3-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
CID 71272361
4-[(1-benzylpiperidin-4-yl)amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 142753445
N-benzyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 146401357
4-[[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757131
4-[(1-benzylpiperidin-4-yl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757139
5-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclobutanecarbonyl]piperazin-1-yl]phenyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 162518812
5-[6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-3-pyridinyl]-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 162518821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate (CID 123184931) is ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C)C(n2ccc(=O)c3c2=C2CC=NC2N(CC2CCN(C(=O)c4ccccc4C(F)(F)F)CC2n2ccc(=O)c4c[nH+]c5[nH]ccc5c42)C=3)C1.
What is the InChIKey of ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is ISQIORAJWNNYSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H43F3N8O5/c1-3-59-42(58)51-16-10-25(2)33(23-51)53-18-13-36(56)31-22-52(40-29(38(31)53)9-15-48-40)21-26-11-17-50(41(57)27-6-4-5-7-32(27)43(44,45)46)24-34(26)54-19-12-35(55)30-20-49-39-28(37(30)54)8-14-47-39/h4-8,12-15,18-20,22,25-26,33-34,40H,3,9-11,16-17,21,23-24H2,1-2H3,(H,47,49)/p+1.
What are the key properties of ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate?
ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 809.87 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[4-oxo-6-[[3-(4-oxo-7H-pyrrolo[2,3-h][1,6]naphthyridin-6-ium-1-yl)-1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]-6a,9-dihydropyrrolo[2,3-h][1,6]naphthyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123184931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).