N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide

C41H46FN9O6 — CID 164719706

IUPACN-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1
InChIInChI=1S/C41H46FN9O6/c1-47-22-30(27-7-13-43-21-29(27)40(47)54)25-19-33(56-3)31(34(20-25)57-4)23-49-14-10-26(11-15-49)48(2)39(53)24-8-16-50(17-9-24)32-6-5-28-37(36(32)42)45-46-38(28)51-18-12-35(52)44-41(51)55/h5-7,13,19-22,24,26H,8-12,14-18,23H2,1-4H3,(H,45,46)(H,44,52,55)
InChIKeyVUIAKYUNMVPROC-UHFFFAOYSA-N
MW779.87 g/mol
LogP4.42
Rot. Bonds9

About N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide

N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 164719706) has the molecular formula C41H46FN9O6 and a molecular weight of 779.87 g/mol. Its IUPAC name is N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide
PubChem CID164719706
Molecular FormulaC41H46FN9O6
Molecular Weight779.87 g/mol
Exact Mass779.36
IUPAC NameN-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1
InChIInChI=1S/C41H46FN9O6/c1-47-22-30(27-7-13-43-21-29(27)40(47)54)25-19-33(56-3)31(34(20-25)57-4)23-49-14-10-26(11-15-49)48(2)39(53)24-8-16-50(17-9-24)32-6-5-28-37(36(32)42)45-46-38(28)51-18-12-35(52)44-41(51)55/h5-7,13,19-22,24,26H,8-12,14-18,23H2,1-4H3,(H,45,46)(H,44,52,55)
InChIKeyVUIAKYUNMVPROC-UHFFFAOYSA-N
XLogP4.42
TPSA158.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide (CID 164719706) is N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc4c(N5CCC(=O)NC5=O)n[nH]c4c3F)CC2)CC1.
What is the InChIKey of N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is VUIAKYUNMVPROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN9O6/c1-47-22-30(27-7-13-43-21-29(27)40(47)54)25-19-33(56-3)31(34(20-25)57-4)23-49-14-10-26(11-15-49)48(2)39(53)24-8-16-50(17-9-24)32-6-5-28-37(36(32)42)45-46-38(28)51-18-12-35(52)44-41(51)55/h5-7,13,19-22,24,26H,8-12,14-18,23H2,1-4H3,(H,45,46)(H,44,52,55).
What are the key properties of N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide?
N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 779.87 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1H-indazol-6-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 164719706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).