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

C94H87N25O15S2 — CID 159866545

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

1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 159866545) has the molecular formula C94H87N25O15S2 and a molecular weight of 1871.02 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

• Compound Name: 1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
• PubChem CID: 159866545
• Molecular Formula: C94H87N25O15S2
• Molecular Weight: 1871.02 g/mol
• Exact Mass: 1869.63
• IUPAC Name: 1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-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(C)=O)CC5)c4c3n2)cn1.CC(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)CC1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(C)=O)CC5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(C)=O)CC5)c4c3n2)cn1
• InChI: InChI=1S/C25H24N6O4.C23H19N7O3.C23H22N6O5S.C23H22N6O3S/c1-14(32)11-17-4-3-16(12-26-17)20-5-6-21-22(28-20)23-19(13-27-21)24(34)29-25(35)31(23)18-7-9-30(10-8-18)15(2)33;1-13(31)29-9-7-15(8-10-29)30-21-16(22(32)28-23(30)33)12-25-18-5-4-17(27-20(18)21)14-3-6-19(24-2)26-11-14;1-13(30)28-9-7-15(8-10-28)29-21-16(22(31)27-23(29)32)12-24-18-5-4-17(26-20(18)21)14-3-6-19(25-11-14)35(2,33)34;1-13(30)28-9-7-15(8-10-28)29-21-16(22(31)27-23(29)32)12-24-18-5-4-17(26-20(18)21)14-3-6-19(33-2)25-11-14/h3-6,12-13,18H,7-11H2,1-2H3,(H,29,34,35);3-6,11-12,15H,7-10H2,1H3,(H,28,32,33);3-6,11-12,15H,7-10H2,1-2H3,(H,27,31,32);3-6,11-12,15H,7-10H2,1-2H3,(H,27,31,32)
• InChIKey: NRULBJDVFCTTGB-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 510.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.02
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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

The IUPAC name of 1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 159866545) is 1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-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-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?

The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-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(C)=O)CC5)c4c3n2)cn1.CC(=O)N1CCC(n2c(=O)[nH]c(=O)c3cnc4ccc(-c5ccc(S(C)(=O)=O)nc5)nc4c32)CC1.CSc1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(C)=O)CC5)c4c3n2)cn1.[C-]#[N+]c1ccc(-c2ccc3ncc4c(=O)[nH]c(=O)n(C5CCN(C(C)=O)CC5)c4c3n2)cn1.

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

The InChIKey is NRULBJDVFCTTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4.C23H19N7O3.C23H22N6O5S.C23H22N6O3S/c1-14(32)11-17-4-3-16(12-26-17)20-5-6-21-22(28-20)23-19(13-27-21)24(34)29-25(35)31(23)18-7-9-30(10-8-18)15(2)33;1-13(31)29-9-7-15(8-10-29)30-21-16(22(32)28-23(30)33)12-25-18-5-4-17(27-20(18)21)14-3-6-19(24-2)26-11-14;1-13(30)28-9-7-15(8-10-28)29-21-16(22(31)27-23(29)32)12-24-18-5-4-17(26-20(18)21)14-3-6-19(25-11-14)35(2,33)34;1-13(30)28-9-7-15(8-10-28)29-21-16(22(31)27-23(29)32)12-24-18-5-4-17(26-20(18)21)14-3-6-19(33-2)25-11-14/h3-6,12-13,18H,7-11H2,1-2H3,(H,29,34,35);3-6,11-12,15H,7-10H2,1H3,(H,28,32,33);3-6,11-12,15H,7-10H2,1-2H3,(H,27,31,32);3-6,11-12,15H,7-10H2,1-2H3,(H,27,31,32).

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

1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 1871.02 g/mol, XLogP of 8.32, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-acetylpiperidin-4-yl)-9-(6-isocyano-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfanyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-(6-methylsulfonyl-3-pyridinyl)pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;1-(1-acetylpiperidin-4-yl)-9-[6-(2-oxopropyl)-3-pyridinyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 159866545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).