N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide

C74H90N20O7 — CID 158397637

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide (PubChem CID 158397637) has the molecular formula C74H90N20O7 and a molecular weight of 1371.67 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide
• PubChem CID: 158397637
• Molecular Formula: C74H90N20O7
• Molecular Weight: 1371.67 g/mol
• Exact Mass: 1370.73
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)nc2C2=CCC3(CCCC3)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)nc2N2CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C27H31N5O3.C24H29N7O2.C23H30N8O2/c1-28-23-9-8-22(35-23)25(33)30-21-7-6-20(19-16-31(2)26(34)32(3)17-19)29-24(21)18-10-14-27(15-11-18)12-4-5-13-27;1-24(2)10-8-15(9-11-24)20-18(28-22(32)21-26-12-19(25-3)29-21)7-6-17(27-20)16-13-30(4)23(33)31(5)14-16;1-23(2)8-10-31(11-9-23)20-17(27-21(32)19-25-12-18(24-3)28-19)7-6-16(26-20)15-13-29(4)22(33)30(5)14-15/h6-10,19H,4-5,11-17H2,2-3H3,(H,30,33);6-8,12,16H,9-11,13-14H2,1-2,4-5H3,(H,26,29)(H,28,32);6-7,12,15H,8-11,13-14H2,1-2,4-5H3,(H,25,28)(H,27,32)
• InChIKey: GXSALFQQPYLVNU-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 283.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.67
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide (CID 158397637) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide is [C-]#[N+]c1ccc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)nc2C2=CCC3(CCCC3)CC2)o1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3CN(C)C(=O)N(C)C3)nc2N2CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide?

The InChIKey is GXSALFQQPYLVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.C24H29N7O2.C23H30N8O2/c1-28-23-9-8-22(35-23)25(33)30-21-7-6-20(19-16-31(2)26(34)32(3)17-19)29-24(21)18-10-14-27(15-11-18)12-4-5-13-27;1-24(2)10-8-15(9-11-24)20-18(28-22(32)21-26-12-19(25-3)29-21)7-6-17(27-20)16-13-30(4)23(33)31(5)14-16;1-23(2)8-10-31(11-9-23)20-17(27-21(32)19-25-12-18(24-3)28-19)7-6-16(26-20)15-13-29(4)22(33)30(5)14-15/h6-10,19H,4-5,11-17H2,2-3H3,(H,30,33);6-8,12,16H,9-11,13-14H2,1-2,4-5H3,(H,26,29)(H,28,32);6-7,12,15H,8-11,13-14H2,1-2,4-5H3,(H,25,28)(H,27,32).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide has a molecular weight of 1371.67 g/mol, XLogP of 13.28, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-5-isocyanofuran-2-carboxamide is sourced from PubChem (CID 158397637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).