N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid

C113H132N26O12 — CID 160658266

About N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid

N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 160658266) has the molecular formula C113H132N26O12 and a molecular weight of 2046.47 g/mol. Its IUPAC name is N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
• PubChem CID: 160658266
• Molecular Formula: C113H132N26O12
• Molecular Weight: 2046.47 g/mol
• Exact Mass: 2045.05
• IUPAC Name: N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
• SMILES: [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)N3CCN(C)CC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)OCCN(C)C)cc2C2=CCC3(CCCC3)CC2)[nH]1
• InChI: InChI=1S/C27H35N5O2.C27H35N5O.C21H22N4O3.2C19H20N6O3/c1-19(34-16-15-32(3)4)21-7-8-23(30-26(33)25-29-18-24(28-2)31-25)22(17-21)20-9-13-27(14-10-20)11-5-6-12-27;1-19(32-14-12-31(5)13-15-32)21-6-7-24(30-26(33)25-17-22(28-4)18-29-25)23(16-21)20-8-10-27(2,3)11-9-20;1-14-7-9-25(10-8-14)19-11-15(4-6-20(26)27)3-5-17(19)24-21(28)18-12-16(22-2)13-23-18;2*1-12-7-9-25(10-8-12)18-14(5-3-13(22-18)4-6-16(26)27)23-19(28)17-21-11-15(20-2)24-17/h7-9,17-19H,5-6,10-16H2,1,3-4H3,(H,29,31)(H,30,33);6-8,16-19,29H,9-15H2,1-3,5H3,(H,30,33);3-6,11-14,23H,7-10H2,1H3,(H,24,28)(H,26,27);2*3-6,11-12H,7-10H2,1H3,(H,21,24)(H,23,28)(H,26,27)/b;;3*6-4+
• InChIKey: RLIHWMGXWMOKBL-KRSGKYKQSA-N
• XLogP: 21.74
• TPSA: 451.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.47
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?

The IUPAC name of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid (CID 160658266) is N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid.

What is the SMILES notation for N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?

The canonical SMILES for N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is [C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(/C=C/C(=O)O)cc2N2CCC(C)CC2)c1.[C-]#[N+]c1c[nH]c(C(=O)Nc2ccc(C(C)N3CCN(C)CC3)cc2C2=CCC(C)(C)CC2)c1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)[nH]1.[C-]#[N+]c1cnc(C(=O)Nc2ccc(C(C)OCCN(C)C)cc2C2=CCC3(CCCC3)CC2)[nH]1.

What is the InChIKey of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?

The InChIKey is RLIHWMGXWMOKBL-KRSGKYKQSA-N. The full InChI is InChI=1S/C27H35N5O2.C27H35N5O.C21H22N4O3.2C19H20N6O3/c1-19(34-16-15-32(3)4)21-7-8-23(30-26(33)25-29-18-24(28-2)31-25)22(17-21)20-9-13-27(14-10-20)11-5-6-12-27;1-19(32-14-12-31(5)13-15-32)21-6-7-24(30-26(33)25-17-22(28-4)18-29-25)23(16-21)20-8-10-27(2,3)11-9-20;1-14-7-9-25(10-8-14)19-11-15(4-6-20(26)27)3-5-17(19)24-21(28)18-12-16(22-2)13-23-18;2*1-12-7-9-25(10-8-12)18-14(5-3-13(22-18)4-6-16(26)27)23-19(28)17-21-11-15(20-2)24-17/h7-9,17-19H,5-6,10-16H2,1,3-4H3,(H,29,31)(H,30,33);6-8,16-19,29H,9-15H2,1-3,5H3,(H,30,33);3-6,11-14,23H,7-10H2,1H3,(H,24,28)(H,26,27);2*3-6,11-12H,7-10H2,1H3,(H,21,24)(H,23,28)(H,26,27)/b;;3*6-4+.

What are the key properties of N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid?

N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 2046.47 g/mol, XLogP of 21.74, 28 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[2-(dimethylamino)ethoxy]ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]-4-isocyano-1H-pyrrole-2-carboxamide;bis((E)-3-[5-[(5-isocyano-1H-imidazole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid);(E)-3-[4-[(4-isocyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 160658266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).