9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C86H79N25O11S2 — CID 158050996

IUPAC9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1
InChIInChI=1S/C23H22N6O3.C21H17N7O2.C21H20N6O4S.C21H20N6O2S/c1-13(30)10-15-3-2-14(11-25-15)18-4-5-19-20(27-18)21-17(12-26-19)22(31)28-23(32)29(21)16-6-8-24-9-7-16;1-22-17-5-2-12(10-25-17)15-3-4-16-18(26-15)19-14(11-24-16)20(29)27-21(30)28(19)13-6-8-23-9-7-13;1-32(30,31)17-5-2-12(10-24-17)15-3-4-16-18(25-15)19-14(11-23-16)20(28)26-21(29)27(19)13-6-8-22-9-7-13;1-30-17-5-2-12(10-24-17)15-3-4-16-18(25-15)19-14(11-23-16)20(28)26-21(29)27(19)13-6-8-22-9-7-13/h2-5,11-12,16,24H,6-10H2,1H3,(H,28,31,32);2-5,10-11,13,23H,6-9H2,(H,27,29,30);2-5,10-11,13,22H,6-9H2,1H3,(H,26,28,29);2-5,10-11,13,22H,6-9H2,1H3,(H,26,28,29)
InChIKeyFJMFAKVNMLSINC-UHFFFAOYSA-N
MW1702.88 g/mol
LogP7.29
Rot. Bonds12

About 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 158050996) has the molecular formula C86H79N25O11S2 and a molecular weight of 1702.88 g/mol. Its IUPAC name is 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID158050996
Molecular FormulaC86H79N25O11S2
Molecular Weight1702.88 g/mol
Exact Mass1701.58
IUPAC Name9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESCC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1
InChIInChI=1S/C23H22N6O3.C21H17N7O2.C21H20N6O4S.C21H20N6O2S/c1-13(30)10-15-3-2-14(11-25-15)18-4-5-19-20(27-18)21-17(12-26-19)22(31)28-23(32)29(21)16-6-8-24-9-7-16;1-22-17-5-2-12(10-25-17)15-3-4-16-18(26-15)19-14(11-24-16)20(29)27-21(30)28(19)13-6-8-23-9-7-13;1-32(30,31)17-5-2-12(10-24-17)15-3-4-16-18(25-15)19-14(11-23-16)20(28)26-21(29)27(19)13-6-8-22-9-7-13;1-30-17-5-2-12(10-24-17)15-3-4-16-18(25-15)19-14(11-23-16)20(28)26-21(29)27(19)13-6-8-22-9-7-13/h2-5,11-12,16,24H,6-10H2,1H3,(H,28,31,32);2-5,10-11,13,23H,6-9H2,(H,27,29,30);2-5,10-11,13,22H,6-9H2,1H3,(H,26,28,29);2-5,10-11,13,22H,6-9H2,1H3,(H,26,28,29)
InChIKeyFJMFAKVNMLSINC-UHFFFAOYSA-N
XLogP7.29
TPSA477.81 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001702.88
LogP ≤ 57.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione with MolForge

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Related Compounds

9-(6-Methylsulfonylpyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438007
9-(6-Methylsulfanylpyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438010
9-(6-Methylsulfonylpyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 73438211
1-[3-(Fluoromethyl)phenyl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129088709
3-Methyl-9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 129088712
9-(6-Isocyano-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 159349375
9-(6-Isocyano-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 160827759
N-[[2-(6-cyclopropyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-5-methylsulfonylpyridine-3-carboxamide
CID 170544667
N-[[2-(7-cyclopropyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-6-(difluoromethyl)-5-methylsulfonylpyridine-3-carboxamide
CID 170544772
N-[[2-[2-(4-acetamido-3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-6-methyl-5-methylsulfonylpyridine-3-carboxamide
CID 176203741
N-[[2-[4-fluoro-6-[(6R)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-methyl-5-methylsulfonylpyridine-3-carboxamide
CID 176203789
N-[[2-[2-(4-amino-3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-6-methyl-5-methylsulfonylpyridine-3-carboxamide
CID 176203797

Frequently Asked Questions

What is the IUPAC name of 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 158050996) is 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCNCC5)c4c3n2)cn1.
What is the InChIKey of 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is FJMFAKVNMLSINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3.C21H17N7O2.C21H20N6O4S.C21H20N6O2S/c1-13(30)10-15-3-2-14(11-25-15)18-4-5-19-20(27-18)21-17(12-26-19)22(31)28-23(32)29(21)16-6-8-24-9-7-16;1-22-17-5-2-12(10-25-17)15-3-4-16-18(26-15)19-14(11-24-16)20(29)27-21(30)28(19)13-6-8-23-9-7-13;1-32(30,31)17-5-2-12(10-24-17)15-3-4-16-18(25-15)19-14(11-23-16)20(28)26-21(29)27(19)13-6-8-22-9-7-13;1-30-17-5-2-12(10-24-17)15-3-4-16-18(25-15)19-14(11-23-16)20(28)26-21(29)27(19)13-6-8-22-9-7-13/h2-5,11-12,16,24H,6-10H2,1H3,(H,28,31,32);2-5,10-11,13,23H,6-9H2,(H,27,29,30);2-5,10-11,13,22H,6-9H2,1H3,(H,26,28,29);2-5,10-11,13,22H,6-9H2,1H3,(H,26,28,29).
What are the key properties of 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 1702.88 g/mol, XLogP of 7.29, 12 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-isocyano-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfanyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-methylsulfonyl-3-pyridinyl)-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(2-oxopropyl)-3-pyridinyl]-1-piperidin-4-ylpyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 158050996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).