N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide

C132H149N23O6 — CID 161284086

About N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide

N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide (PubChem CID 161284086) has the molecular formula C132H149N23O6 and a molecular weight of 2153.80 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide
• PubChem CID: 161284086
• Molecular Formula: C132H149N23O6
• Molecular Weight: 2153.80 g/mol
• Exact Mass: 2152.21
• IUPAC Name: N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCc3ccccn3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2C2=CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CN3CCN(CC)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1
• InChI: InChI=1S/C27H29N5O.C27H35N5O.C27H28N4O2.C27H28N4O.C24H29N5O/c1-27(2)14-11-20(12-15-27)21-18-19(13-17-30-25-6-4-5-16-29-25)7-8-22(21)32-26(33)23-9-10-24(28-3)31-23;1-5-31-14-16-32(17-15-31)19-20-6-7-23(30-26(33)24-8-9-25(28-4)29-24)22(18-20)21-10-12-27(2,3)13-11-21;1-28-25-7-6-24(33-25)26(32)30-23-5-4-20(10-16-31-17-15-29-19-31)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27;1-27(2)15-13-20(14-16-27)22-18-19(7-9-21-6-4-5-17-29-21)8-10-23(22)31-26(32)24-11-12-25(28-3)30-24;1-25-23-11-10-22(26-23)24(30)27-21-9-8-18(17-29-14-12-28(2)13-15-29)16-20(21)19-6-4-3-5-7-19/h4-8,10-11,16,18H,9,12-15,17H2,1-2H3,(H,29,30)(H,32,33);6-7,9-10,18H,5,8,11-17,19H2,1-3H3,(H,30,33);4-8,15,17-19H,2-3,9-14,16H2,(H,30,32);4-6,8,10,12-13,17-18H,7,9,11,14-16H2,1-2H3,(H,31,32);6,8-9,11,16H,3-5,7,10,12-15,17H2,2H3,(H,27,30)
• InChIKey: VFMFRBGNYGWVJF-UHFFFAOYSA-N
• XLogP: 27.42
• TPSA: 298.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.80
LogP ≤ 5	27.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide (CID 161284086) is N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCNc3ccccn3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CCc3ccccn3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2C2=CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(CN3CCN(CC)CC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1.

What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

The InChIKey is VFMFRBGNYGWVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.C27H35N5O.C27H28N4O2.C27H28N4O.C24H29N5O/c1-27(2)14-11-20(12-15-27)21-18-19(13-17-30-25-6-4-5-16-29-25)7-8-22(21)32-26(33)23-9-10-24(28-3)31-23;1-5-31-14-16-32(17-15-31)19-20-6-7-23(30-26(33)24-8-9-25(28-4)29-24)22(18-20)21-10-12-27(2,3)13-11-21;1-28-25-7-6-24(33-25)26(32)30-23-5-4-20(10-16-31-17-15-29-19-31)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27;1-27(2)15-13-20(14-16-27)22-18-19(7-9-21-6-4-5-17-29-21)8-10-23(22)31-26(32)24-11-12-25(28-3)30-24;1-25-23-11-10-22(26-23)24(30)27-21-9-8-18(17-29-14-12-28(2)13-15-29)16-20(21)19-6-4-3-5-7-19/h4-8,10-11,16,18H,9,12-15,17H2,1-2H3,(H,29,30)(H,32,33);6-7,9-10,18H,5,8,11-17,19H2,1-3H3,(H,30,33);4-8,15,17-19H,2-3,9-14,16H2,(H,30,32);4-6,8,10,12-13,17-18H,7,9,11,14-16H2,1-2H3,(H,31,32);6,8-9,11,16H,3-5,7,10,12-15,17H2,2H3,(H,27,30).

What are the key properties of N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide has a molecular weight of 2153.80 g/mol, XLogP of 27.42, 30 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(pyridin-2-ylamino)ethyl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyridin-2-ylethyl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide is sourced from PubChem (CID 161284086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).