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

C42H44FN9O5 — CID 164719769

IUPAC1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4F)CC3)cccc2C1
InChIInChI=1S/C42H44FN9O5/c1-49-22-31(30-20-44-46-39(30)41(49)54)27-18-34(56-2)32(35(19-27)57-3)23-50-13-11-28-25(5-4-6-26(28)21-50)17-24-9-14-51(15-10-24)33-8-7-29-38(37(33)43)47-48-40(29)52-16-12-36(53)45-42(52)55/h4-8,18-20,22,24H,9-17,21,23H2,1-3H3,(H,44,46)(H,47,48)(H,45,53,55)
InChIKeyYQGIZWHIOXCGOE-UHFFFAOYSA-N
MW773.87 g/mol
LogP5.42
Rot. Bonds9

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

1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 164719769) has the molecular formula C42H44FN9O5 and a molecular weight of 773.87 g/mol. Its IUPAC name is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID164719769
Molecular FormulaC42H44FN9O5
Molecular Weight773.87 g/mol
Exact Mass773.34
IUPAC Name1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4F)CC3)cccc2C1
InChIInChI=1S/C42H44FN9O5/c1-49-22-31(30-20-44-46-39(30)41(49)54)27-18-34(56-2)32(35(19-27)57-3)23-50-13-11-28-25(5-4-6-26(28)21-50)17-24-9-14-51(15-10-24)33-8-7-29-38(37(33)43)47-48-40(29)52-16-12-36(53)45-42(52)55/h4-8,18-20,22,24H,9-17,21,23H2,1-3H3,(H,44,46)(H,47,48)(H,45,53,55)
InChIKeyYQGIZWHIOXCGOE-UHFFFAOYSA-N
XLogP5.42
TPSA153.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.87
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-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-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione (CID 164719769) is 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CC3CCN(c4ccc5c(N6CCC(=O)NC6=O)n[nH]c5c4F)CC3)cccc2C1.
What is the InChIKey of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is YQGIZWHIOXCGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN9O5/c1-49-22-31(30-20-44-46-39(30)41(49)54)27-18-34(56-2)32(35(19-27)57-3)23-50-13-11-28-25(5-4-6-26(28)21-50)17-24-9-14-51(15-10-24)33-8-7-29-38(37(33)43)47-48-40(29)52-16-12-36(53)45-42(52)55/h4-8,18-20,22,24H,9-17,21,23H2,1-3H3,(H,44,46)(H,47,48)(H,45,53,55).
What are the key properties of 1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[4-[[2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 773.87 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 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-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-7-fluoro-1H-indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 164719769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).