N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid

C120H144N22O11 — CID 157198152

About N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid

N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 157198152) has the molecular formula C120H144N22O11 and a molecular weight of 2070.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
• PubChem CID: 157198152
• Molecular Formula: C120H144N22O11
• Molecular Weight: 2070.61 g/mol
• Exact Mass: 2069.14
• IUPAC Name: N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCOCC3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCC)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)=N1
• InChI: InChI=1S/C27H34N4O2.C26H33N5O2.C26H34N4O.C21H22N4O3.C20H21N5O3/c1-6-21-18-28-25(29-21)22(32)17-20-7-8-23(27(4,5)31-13-15-33-16-14-31)30-24(20)19-9-11-26(2,3)12-10-19;1-26(2,33-18-17-31-15-7-8-16-31)22-13-11-20(24(30-22)19-9-5-4-6-10-19)29-25(32)21-12-14-23(27-3)28-21;1-7-15-28-26(5,6)22-10-9-19(16-21(31)24-27-17-20(8-2)29-24)23(30-22)18-11-13-25(3,4)14-12-18;1-14-9-11-25(12-10-14)20-18(7-5-16(23-20)6-8-19(26)27)24-21(28)15-3-4-17(13-15)22-2;1-13-9-11-25(12-10-13)19-15(5-3-14(22-19)4-8-18(26)27)24-20(28)16-6-7-17(21-2)23-16/h1,7-9,18H,10-17H2,2-5H3,(H,28,29);9,11,13-14H,4-8,10,12,15-18H2,1-2H3,(H,29,32);2,9-11,17,28H,7,12-16H2,1,3-6H3,(H,27,29);4-8,13-14H,3,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;;8-6+;8-4+
• InChIKey: AQMGXVPZVFIFII-IINUQTEJSA-N
• XLogP: 20.79
• TPSA: 399.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2070.61
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?

The IUPAC name of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid (CID 157198152) is N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?

The canonical SMILES for N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid is C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)N3CCOCC3)nc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCC)nc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)=C1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(/C=C/C(=O)O)nc2N2CCC(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)=N1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?

The InChIKey is AQMGXVPZVFIFII-IINUQTEJSA-N. The full InChI is InChI=1S/C27H34N4O2.C26H33N5O2.C26H34N4O.C21H22N4O3.C20H21N5O3/c1-6-21-18-28-25(29-21)22(32)17-20-7-8-23(27(4,5)31-13-15-33-16-14-31)30-24(20)19-9-11-26(2,3)12-10-19;1-26(2,33-18-17-31-15-7-8-16-31)22-13-11-20(24(30-22)19-9-5-4-6-10-19)29-25(32)21-12-14-23(27-3)28-21;1-7-15-28-26(5,6)22-10-9-19(16-21(31)24-27-17-20(8-2)29-24)23(30-22)18-11-13-25(3,4)14-12-18;1-14-9-11-25(12-10-14)20-18(7-5-16(23-20)6-8-19(26)27)24-21(28)15-3-4-17(13-15)22-2;1-13-9-11-25(12-10-13)19-15(5-3-14(22-19)4-8-18(26)27)24-20(28)16-6-7-17(21-2)23-16/h1,7-9,18H,10-17H2,2-5H3,(H,28,29);9,11,13-14H,4-8,10,12,15-18H2,1-2H3,(H,29,32);2,9-11,17,28H,7,12-16H2,1,3-6H3,(H,27,29);4-8,13-14H,3,9-12H2,1H3,(H,24,28)(H,26,27);3-5,7-8,13H,6,9-12H2,1H3,(H,24,28)(H,26,27)/b;;;8-6+;8-4+.

What are the key properties of N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid?

N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 2070.61 g/mol, XLogP of 20.79, 32 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-morpholin-4-ylpropan-2-yl)-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(propylamino)propan-2-yl]-3-pyridinyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;(E)-3-[5-[(3-isocyanocyclopenta-1,3-diene-1-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid;(E)-3-[5-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]-6-(4-methylpiperidin-1-yl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 157198152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).