1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

C45H45F3N8O5 — CID 164719821

IUPAC1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1
InChIInChI=1S/C45H45F3N8O5/c1-53-24-34(31-9-14-49-22-33(31)43(53)58)29-20-37(60-2)35(38(21-29)61-3)25-54-15-12-30-27(5-4-6-28(30)23-54)19-26-10-16-55(17-11-26)36-8-7-32-41(40(36)45(46,47)48)51-52-42(32)56-18-13-39(57)50-44(56)59/h4-9,14,20-22,24,26H,10-13,15-19,23,25H2,1-3H3,(H,51,52)(H,50,57,59)
InChIKeyCIGAFOGDHQXUAG-UHFFFAOYSA-N
MW834.90 g/mol
LogP6.98
Rot. Bonds9

About 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164719821) has the molecular formula C45H45F3N8O5 and a molecular weight of 834.90 g/mol. Its IUPAC name is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID164719821
Molecular FormulaC45H45F3N8O5
Molecular Weight834.90 g/mol
Exact Mass834.35
IUPAC Name1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1
InChIInChI=1S/C45H45F3N8O5/c1-53-24-34(31-9-14-49-22-33(31)43(53)58)29-20-37(60-2)35(38(21-29)61-3)25-54-15-12-30-27(5-4-6-28(30)23-54)19-26-10-16-55(17-11-26)36-8-7-32-41(40(36)45(46,47)48)51-52-42(32)56-18-13-39(57)50-44(56)59/h4-9,14,20-22,24,26H,10-13,15-19,23,25H2,1-3H3,(H,51,52)(H,50,57,59)
InChIKeyCIGAFOGDHQXUAG-UHFFFAOYSA-N
XLogP6.98
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.90
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164719821) is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4C(F)(F)F)CC3)cccc2C1.
What is the InChIKey of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is CIGAFOGDHQXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F3N8O5/c1-53-24-34(31-9-14-49-22-33(31)43(53)58)29-20-37(60-2)35(38(21-29)61-3)25-54-15-12-30-27(5-4-6-28(30)23-54)19-26-10-16-55(17-11-26)36-8-7-32-41(40(36)45(46,47)48)51-52-42(32)56-18-13-39(57)50-44(56)59/h4-9,14,20-22,24,26H,10-13,15-19,23,25H2,1-3H3,(H,51,52)(H,50,57,59).
What are the key properties of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 834.90 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-(trifluoromethyl)-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164719821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).