N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

C98H124N26O9 — CID 158231575

About N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 158231575) has the molecular formula C98H124N26O9 and a molecular weight of 1810.24 g/mol. Its IUPAC name is N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• PubChem CID: 158231575
• Molecular Formula: C98H124N26O9
• Molecular Weight: 1810.24 g/mol
• Exact Mass: 1809.00
• IUPAC Name: N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide
• SMILES: [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC(C)(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC(C)(C)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1nc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC3(CCCC3)CC2)n[nH]1
• InChI: InChI=1S/C25H32N8O2.C25H32N6O2.C25H31N5O3.C23H29N7O2/c1-26-23-28-21(29-30-23)22(34)27-19-7-6-17(18-15-31(2)24(35)32(3)16-18)14-20(19)33-12-10-25(11-13-33)8-4-5-9-25;1-25(2)8-10-31(11-9-25)22-12-17(18-15-29(4)24(33)30(5)16-18)6-7-20(22)28-23(32)21-13-19(26-3)14-27-21;1-25(2)10-12-30(13-11-25)20-14-17(18-15-28(4)24(32)29(5)16-18)6-7-19(20)27-23(31)21-8-9-22(26-3)33-21;1-15-7-9-30(10-8-15)19-11-16(17-13-28(3)23(32)29(4)14-17)5-6-18(19)26-22(31)21-25-12-20(24-2)27-21/h6-7,14,18H,4-5,8-13,15-16H2,2-3H3,(H,27,34)(H,28,29,30);6-7,12-14,18,27H,8-11,15-16H2,1-2,4-5H3,(H,28,32);6-9,14,18H,10-13,15-16H2,1-2,4-5H3,(H,27,31);5-6,11-12,15,17H,7-10,13-14H2,1,3-4H3,(H,25,27)(H,26,31)
• InChIKey: GELDBNJVTIVXAE-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 340.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.24
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 158231575) is N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC(C)(C)CC2)c1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC(C)(C)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1nc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)cc2N2CCC3(CCCC3)CC2)n[nH]1.

What is the InChIKey of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

The InChIKey is GELDBNJVTIVXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2.C25H32N6O2.C25H31N5O3.C23H29N7O2/c1-26-23-28-21(29-30-23)22(34)27-19-7-6-17(18-15-31(2)24(35)32(3)16-18)14-20(19)33-12-10-25(11-13-33)8-4-5-9-25;1-25(2)8-10-31(11-9-25)22-12-17(18-15-29(4)24(33)30(5)16-18)6-7-20(22)28-23(32)21-13-19(26-3)14-27-21;1-25(2)10-12-30(13-11-25)20-14-17(18-15-28(4)24(32)29(5)16-18)6-7-19(20)27-23(31)21-8-9-22(26-3)33-21;1-15-7-9-30(10-8-15)19-11-16(17-13-28(3)23(32)29(4)14-17)5-6-18(19)26-22(31)21-25-12-20(24-2)27-21/h6-7,14,18H,4-5,8-13,15-16H2,2-3H3,(H,27,34)(H,28,29,30);6-7,12-14,18,27H,8-11,15-16H2,1-2,4-5H3,(H,28,32);6-9,14,18H,10-13,15-16H2,1-2,4-5H3,(H,27,31);5-6,11-12,15,17H,7-10,13-14H2,1,3-4H3,(H,25,27)(H,26,31).

What are the key properties of N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide?

N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 1810.24 g/mol, XLogP of 16.69, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(8-azaspiro[4.5]decan-8-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]-5-isocyano-1H-1,2,4-triazole-3-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-5-isocyanofuran-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;N-[4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4-methylpiperidin-1-yl)phenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 158231575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).