methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate

C31H33F2N5O4 — CID 139543977

IUPACmethyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(-c4ccc(F)cc4F)c3n2)CC1
InChIInChI=1S/C31H33F2N5O4/c1-42-30(41)37-8-6-36(7-9-37)26-5-3-22-27(39)23(17-38(28(22)34-26)25-4-2-21(32)13-24(25)33)29(40)35-31-14-18-10-19(15-31)12-20(11-18)16-31/h2-5,13,17-20H,6-12,14-16H2,1H3,(H,35,40)
InChIKeyNKQAXDMDTQQMOW-UHFFFAOYSA-N
MW577.63 g/mol
LogP4.25
Rot. Bonds4

About methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate

methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate (PubChem CID 139543977) has the molecular formula C31H33F2N5O4 and a molecular weight of 577.63 g/mol. Its IUPAC name is methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
PubChem CID139543977
Molecular FormulaC31H33F2N5O4
Molecular Weight577.63 g/mol
Exact Mass577.25
IUPAC Namemethyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(-c4ccc(F)cc4F)c3n2)CC1
InChIInChI=1S/C31H33F2N5O4/c1-42-30(41)37-8-6-36(7-9-37)26-5-3-22-27(39)23(17-38(28(22)34-26)25-4-2-21(32)13-24(25)33)29(40)35-31-14-18-10-19(15-31)12-20(11-18)16-31/h2-5,13,17-20H,6-12,14-16H2,1H3,(H,35,40)
InChIKeyNKQAXDMDTQQMOW-UHFFFAOYSA-N
XLogP4.25
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355066
methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 145203182
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135354933
N-(1-adamantyl)-1-(2,4-difluorophenyl)-4-oxo-7-(2-oxoazetidin-1-yl)-1,8-naphthyridine-3-carboxamide
CID 139562568
N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139543998
1-(2,4-difluorophenyl)-7-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155237080
1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]-1,8-naphthyridin-4-one
CID 159746976
3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one
CID 157358143
ethyl 1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562601
1-(2,4-difluorophenyl)-7-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155237221
ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate (CID 139543977) is methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(-c4ccc(F)cc4F)c3n2)CC1.
What is the InChIKey of methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?
The InChIKey is NKQAXDMDTQQMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4/c1-42-30(41)37-8-6-36(7-9-37)26-5-3-22-27(39)23(17-38(28(22)34-26)25-4-2-21(32)13-24(25)33)29(40)35-31-14-18-10-19(15-31)12-20(11-18)16-31/h2-5,13,17-20H,6-12,14-16H2,1H3,(H,35,40).
What are the key properties of methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate?
methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate has a molecular weight of 577.63 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139543977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).