N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate

C136H166N14O11 — CID 157431241

About N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate

N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate (PubChem CID 157431241) has the molecular formula C136H166N14O11 and a molecular weight of 2172.91 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 157431241
• Molecular Formula: C136H166N14O11
• Molecular Weight: 2172.91 g/mol
• Exact Mass: 2171.29
• IUPAC Name: N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate
• SMILES: Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(C)(C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CCC(C)(C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(C#N)CCC(C(=O)OC)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3([N+]#[C-])CCC(O)CC3)cc2C2=CCCCC2)=N1
• InChI: InChI=1S/C29H32N4O3.C28H38N2O2.C28H38N2O.C26H32N2O3.C25H26N4O2/c1-28(2)13-9-19(10-14-28)22-17-21(29(18-30)15-11-20(12-16-29)27(35)36-4)5-6-23(22)33-26(34)24-7-8-25(31-3)32-24;1-19-18-29-25(30-19)24(31)16-21-6-7-22(28(32)14-12-27(4,5)13-15-28)17-23(21)20-8-10-26(2,3)11-9-20;1-19-18-29-26(30-19)25(31)17-23-7-6-22(20-8-12-27(2,3)13-9-20)16-24(23)21-10-14-28(4,5)15-11-21;1-17-16-27-24(28-17)23(30)14-19-4-5-20(26(31)12-8-21(29)9-13-26)15-22(19)18-6-10-25(2,3)11-7-18;1-26-23-11-10-22(28-23)24(31)29-21-9-8-18(16-20(21)17-6-4-3-5-7-17)25(27-2)14-12-19(30)13-15-25/h5-6,8-9,17,20H,7,10-16H2,1-2,4H3,(H,33,34);6-8,17-18,32H,9-16H2,1-5H3,(H,29,30);6-7,10,16,18,20H,8-9,11-15,17H2,1-5H3,(H,29,30);4-6,15-16,31H,7-14H2,1-3H3,(H,27,28);6,8-9,11,16,19,30H,3-5,7,10,12-15H2,(H,29,31)
• InChIKey: BQOGVFGIPRHHIV-UHFFFAOYSA-N
• XLogP: 30.20
• TPSA: 361.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2172.91
LogP ≤ 5	30.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate (CID 157431241) is N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate is Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3(O)CCC(C)(C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(C3CCC(C)(C)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3(C#N)CCC(C(=O)OC)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C3([N+]#[C-])CCC(O)CC3)cc2C2=CCCCC2)=N1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?

The InChIKey is BQOGVFGIPRHHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C28H38N2O2.C28H38N2O.C26H32N2O3.C25H26N4O2/c1-28(2)13-9-19(10-14-28)22-17-21(29(18-30)15-11-20(12-16-29)27(35)36-4)5-6-23(22)33-26(34)24-7-8-25(31-3)32-24;1-19-18-29-25(30-19)24(31)16-21-6-7-22(28(32)14-12-27(4,5)13-15-28)17-23(21)20-8-10-26(2,3)11-9-20;1-19-18-29-26(30-19)25(31)17-23-7-6-22(20-8-12-27(2,3)13-9-20)16-24(23)21-10-14-28(4,5)15-11-21;1-17-16-27-24(28-17)23(30)14-19-4-5-20(26(31)12-8-21(29)9-13-26)15-22(19)18-6-10-25(2,3)11-7-18;1-26-23-11-10-22(28-23)24(31)29-21-9-8-18(16-20(21)17-6-4-3-5-7-17)25(27-2)14-12-19(30)13-15-25/h5-6,8-9,17,20H,7,10-16H2,1-2,4H3,(H,33,34);6-8,17-18,32H,9-16H2,1-5H3,(H,29,30);6-7,10,16,18,20H,8-9,11-15,17H2,1-5H3,(H,29,30);4-6,15-16,31H,7-14H2,1-3H3,(H,27,28);6,8-9,11,16,19,30H,3-5,7,10,12-15H2,(H,29,31).

What are the key properties of N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate?

N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate has a molecular weight of 2172.91 g/mol, XLogP of 30.20, 24 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)-4-(4-hydroxy-1-isocyanocyclohexyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone;4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-4-hydroxycyclohexan-1-one;methyl 4-cyano-4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-isocyano-3H-pyrrole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157431241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).