N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide

C108H144N24O4 — CID 162064591

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide (PubChem CID 162064591) has the molecular formula C108H144N24O4 and a molecular weight of 1842.50 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide
• PubChem CID: 162064591
• Molecular Formula: C108H144N24O4
• Molecular Weight: 1842.50 g/mol
• Exact Mass: 1841.18
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCCCC3)nc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(C)CC3)nc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(C)CC3)nc2N2CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)nc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C29H38N6O.C28H38N6O.C27H35N5O.C24H33N7O/c1-28(2,35-19-17-34(4)18-20-35)24-9-7-22(32-27(36)23-8-10-25(30-3)31-23)26(33-24)21-11-15-29(16-12-21)13-5-6-14-29;1-7-33-16-18-34(19-17-33)28(4,5)23-10-8-21(31-26(35)22-9-11-24(29-6)30-22)25(32-23)20-12-14-27(2,3)15-13-20;1-26(2)15-13-19(14-16-26)24-20(30-25(33)21-10-12-23(28-5)29-21)9-11-22(31-24)27(3,4)32-17-7-6-8-18-32;1-24(2,31-16-14-29(4)15-17-31)20-10-8-18(22(28-20)30-12-6-5-7-13-30)27-23(32)19-9-11-21(25-3)26-19/h7,9-11H,5-6,8,12-20H2,1-2,4H3,(H,32,36);8,10-12H,7,9,13-19H2,1-5H3,(H,31,35);9,11-13H,6-8,10,14-18H2,1-4H3,(H,30,33);8,10-11H,5-7,9,12-17H2,1-2,4H3,(H,27,32)
• InChIKey: ZAHCIXJPYFJWCR-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 260.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.50
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide (CID 162064591) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCCCC3)nc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(C)CC3)nc2C2=CCC3(CCCC3)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(C)CC3)nc2N2CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)N3CCN(CC)CC3)nc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide?

The InChIKey is ZAHCIXJPYFJWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O.C28H38N6O.C27H35N5O.C24H33N7O/c1-28(2,35-19-17-34(4)18-20-35)24-9-7-22(32-27(36)23-8-10-25(30-3)31-23)26(33-24)21-11-15-29(16-12-21)13-5-6-14-29;1-7-33-16-18-34(19-17-33)28(4,5)23-10-8-21(31-26(35)22-9-11-24(29-6)30-22)25(32-23)20-12-14-27(2,3)15-13-20;1-26(2)15-13-19(14-16-26)24-20(30-25(33)21-10-12-23(28-5)29-21)9-11-22(31-24)27(3,4)32-17-7-6-8-18-32;1-24(2,31-16-14-29(4)15-17-31)20-10-8-18(22(28-20)30-12-6-5-7-13-30)27-23(32)19-9-11-21(25-3)26-19/h7,9-11H,5-6,8,12-20H2,1-2,4H3,(H,32,36);8,10-12H,7,9,13-19H2,1-5H3,(H,31,35);9,11-13H,6-8,10,14-18H2,1-4H3,(H,30,33);8,10-11H,5-7,9,12-17H2,1-2,4H3,(H,27,32).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide has a molecular weight of 1842.50 g/mol, XLogP of 19.37, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-piperidin-1-ylpropan-2-yl)-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-piperidin-1-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide;5-isocyano-N-[6-[2-(4-methylpiperazin-1-yl)propan-2-yl]-2-spiro[4.5]dec-8-en-8-yl-3-pyridinyl]-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 162064591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).