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

C94H87N25O19S2 — CID 158526449

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

1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 158526449) has the molecular formula C94H87N25O19S2 and a molecular weight of 1935.02 g/mol. Its IUPAC name is 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 158526449
• Molecular Formula: C94H87N25O19S2
• Molecular Weight: 1935.02 g/mol
• Exact Mass: 1933.61
• IUPAC Name: 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• SMILES: CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1
• InChI: InChI=1S/C25H24N6O5.C23H19N7O4.C23H22N6O6S.C23H22N6O4S/c1-14(33)10-16-3-2-15(11-26-16)19-4-5-20-22(28-19)23-18(12-27-20)24(35)29-25(36)31(23)17-6-8-30(9-7-17)21(34)13-32;1-24-18-5-2-13(10-26-18)16-3-4-17-20(27-16)21-15(11-25-17)22(33)28-23(34)30(21)14-6-8-29(9-7-14)19(32)12-31;1-36(34,35)18-5-2-13(10-25-18)16-3-4-17-20(26-16)21-15(11-24-17)22(32)27-23(33)29(21)14-6-8-28(9-7-14)19(31)12-30;1-34-18-5-2-13(10-25-18)16-3-4-17-20(26-16)21-15(11-24-17)22(32)27-23(33)29(21)14-6-8-28(9-7-14)19(31)12-30/h2-5,11-12,17,32H,6-10,13H2,1H3,(H,29,35,36);2-5,10-11,14,31H,6-9,12H2,(H,28,33,34);2-5,10-11,14,30H,6-9,12H2,1H3,(H,27,32,33);2-5,10-11,14,30H,6-9,12H2,1H3,(H,27,32,33)
• InChIKey: HMVONBCIFXPKDR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 591.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.02
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The IUPAC name of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 158526449) is 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

What is the SMILES notation for 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is CC(=O)Cc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.CS(=O)(=O)c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(=O)CO)CC5)c4c3n2)cn1.

What is the InChIKey of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The InChIKey is HMVONBCIFXPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5.C23H19N7O4.C23H22N6O6S.C23H22N6O4S/c1-14(33)10-16-3-2-15(11-26-16)19-4-5-20-22(28-19)23-18(12-27-20)24(35)29-25(36)31(23)17-6-8-30(9-7-17)21(34)13-32;1-24-18-5-2-13(10-26-18)16-3-4-17-20(27-16)21-15(11-25-17)22(33)28-23(34)30(21)14-6-8-29(9-7-14)19(32)12-31;1-36(34,35)18-5-2-13(10-25-18)16-3-4-17-20(26-16)21-15(11-24-17)22(32)27-23(33)29(21)14-6-8-28(9-7-14)19(31)12-30;1-34-18-5-2-13(10-25-18)16-3-4-17-20(26-16)21-15(11-24-17)22(32)27-23(33)29(21)14-6-8-28(9-7-14)19(31)12-30/h2-5,11-12,17,32H,6-10,13H2,1H3,(H,29,35,36);2-5,10-11,14,31H,6-9,12H2,(H,28,33,34);2-5,10-11,14,30H,6-9,12H2,1H3,(H,27,32,33);2-5,10-11,14,30H,6-9,12H2,1H3,(H,27,32,33).

What are the key properties of 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 1935.02 g/mol, XLogP of 4.21, 16 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-[1-(2-hydroxyacetyl)piperidin-4-yl]-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 158526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).