5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate

C115H148N20O13 — CID 158422193

About 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate

5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate (PubChem CID 158422193) has the molecular formula C115H148N20O13 and a molecular weight of 2018.58 g/mol. Its IUPAC name is 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate.

Molecular Properties

• Compound Name: 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate
• PubChem CID: 158422193
• Molecular Formula: C115H148N20O13
• Molecular Weight: 2018.58 g/mol
• Exact Mass: 2017.15
• IUPAC Name: 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.CN(C)CCNC(=O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1c[nH]c(C(=O)Nc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Nc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C26H38N4O2.C25H32N6O2.C23H29N3O3.C21H25N3O3.C20H24N4O3/c1-18-17-27-23(28-18)24(31)29-22-9-8-20(26(4,5)32-15-14-30(6)7)16-21(22)19-10-12-25(2,3)13-11-19;1-25(2)9-7-18(8-10-25)20-13-17(14-22(32)27-11-12-31(3)4)5-6-21(20)30-24(33)23-28-16-19(15-26)29-23;1-5-29-20(27)13-17-6-7-18(26-22(28)19-12-15(2)14-24-19)21(25-17)16-8-10-23(3,4)11-9-16;1-13-10-17(22-12-13)20(27)24-16-5-4-15(11-18(25)26)23-19(16)14-6-8-21(2,3)9-7-14;1-12-11-21-18(22-12)19(27)24-15-5-4-14(10-16(25)26)23-17(15)13-6-8-20(2,3)9-7-13/h8-10,16-17H,11-15H2,1-7H3,(H,27,28)(H,29,31);5-7,13,16H,8-12,14H2,1-4H3,(H,27,32)(H,28,29)(H,30,33);6-8,12,14,24H,5,9-11,13H2,1-4H3,(H,26,28);4-6,10,12,22H,7-9,11H2,1-3H3,(H,24,27)(H,25,26);4-6,11H,7-10H2,1-3H3,(H,21,22)(H,24,27)(H,25,26)
• InChIKey: HAPUYGKIDALWEF-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 471.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.58
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate?

The IUPAC name of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate (CID 158422193) is 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate.

What is the SMILES notation for 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate?

The canonical SMILES for 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.CN(C)CCNC(=O)Cc1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.Cc1c[nH]c(C(=O)Nc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)c1.Cc1cnc(C(=O)Nc2ccc(C(C)(C)OCCN(C)C)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Nc2ccc(CC(=O)O)nc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate?

The InChIKey is HAPUYGKIDALWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2.C25H32N6O2.C23H29N3O3.C21H25N3O3.C20H24N4O3/c1-18-17-27-23(28-18)24(31)29-22-9-8-20(26(4,5)32-15-14-30(6)7)16-21(22)19-10-12-25(2,3)13-11-19;1-25(2)9-7-18(8-10-25)20-13-17(14-22(32)27-11-12-31(3)4)5-6-21(20)30-24(33)23-28-16-19(15-26)29-23;1-5-29-20(27)13-17-6-7-18(26-22(28)19-12-15(2)14-24-19)21(25-17)16-8-10-23(3,4)11-9-16;1-13-10-17(22-12-13)20(27)24-16-5-4-15(11-18(25)26)23-19(16)14-6-8-21(2,3)9-7-14;1-12-11-21-18(22-12)19(27)24-15-5-4-14(10-16(25)26)23-17(15)13-6-8-20(2,3)9-7-13/h8-10,16-17H,11-15H2,1-7H3,(H,27,28)(H,29,31);5-7,13,16H,8-12,14H2,1-4H3,(H,27,32)(H,28,29)(H,30,33);6-8,12,14,24H,5,9-11,13H2,1-4H3,(H,26,28);4-6,10,12,22H,7-9,11H2,1-3H3,(H,24,27)(H,25,26);4-6,11H,7-10H2,1-3H3,(H,21,22)(H,24,27)(H,25,26).

What are the key properties of 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate?

5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate has a molecular weight of 2018.58 g/mol, XLogP of 21.17, 32 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;N-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-methyl-1H-imidazole-2-carboxamide;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(5-methyl-1H-imidazole-2-carbonyl)amino]-2-pyridinyl]acetic acid;2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetic acid;ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[(4-methyl-1H-pyrrole-2-carbonyl)amino]-2-pyridinyl]acetate is sourced from PubChem (CID 158422193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).