N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide

C106H143N21O8 — CID 161001303

About N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide

N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide (PubChem CID 161001303) has the molecular formula C106H143N21O8 and a molecular weight of 1839.45 g/mol. Its IUPAC name is N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide
• PubChem CID: 161001303
• Molecular Formula: C106H143N21O8
• Molecular Weight: 1839.45 g/mol
• Exact Mass: 1838.14
• IUPAC Name: N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide
• SMILES: [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCCC)nc2N2CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCCN(C)C)nc2C2=CCC(CC)(CC)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)=N1
• InChI: InChI=1S/C29H41N5O2.C28H38N6O2.C26H33N5O2.C23H31N5O2/c1-8-29(9-2)17-15-21(16-18-29)26-22(32-27(35)23-12-14-25(30-5)31-23)11-13-24(33-26)28(3,4)36-20-10-19-34(6)7;1-27(2)12-10-20(11-13-27)25-21(32-26(35)22-7-9-24(29-5)31-22)6-8-23(33-25)28(3,4)30-14-15-34-16-18-36-19-17-34;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;1-5-6-16-30-23(2,3)19-12-10-17(21(27-19)28-14-8-7-9-15-28)26-22(29)18-11-13-20(24-4)25-18/h11,13-15H,8-10,12,16-20H2,1-4,6-7H3,(H,32,35);6,8-10,30H,7,11-19H2,1-4H3,(H,32,35);9,11,13-14H,4-8,10,12,15-18H2,1-2H3,(H,29,32);10,12-13H,5-9,11,14-16H2,1-3H3,(H,26,29)
• InChIKey: TVXLDVKVHGEUOP-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 296.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.45
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The IUPAC name of N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide (CID 161001303) is N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The canonical SMILES for N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide is [C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)NCCN3CCOCC3)nc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCCC)nc2N2CCCCC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCCN(C)C)nc2C2=CCC(CC)(CC)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)OCCN3CCCC3)nc2C2=CCCCC2)=N1.

What is the InChIKey of N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?

The InChIKey is TVXLDVKVHGEUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2.C28H38N6O2.C26H33N5O2.C23H31N5O2/c1-8-29(9-2)17-15-21(16-18-29)26-22(32-27(35)23-12-14-25(30-5)31-23)11-13-24(33-26)28(3,4)36-20-10-19-34(6)7;1-27(2)12-10-20(11-13-27)25-21(32-26(35)22-7-9-24(29-5)31-22)6-8-23(33-25)28(3,4)30-14-15-34-16-18-36-19-17-34;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;1-5-6-16-30-23(2,3)19-12-10-17(21(27-19)28-14-8-7-9-15-28)26-22(29)18-11-13-20(24-4)25-18/h11,13-15H,8-10,12,16-20H2,1-4,6-7H3,(H,32,35);6,8-10,30H,7,11-19H2,1-4H3,(H,32,35);9,11,13-14H,4-8,10,12,15-18H2,1-2H3,(H,29,32);10,12-13H,5-9,11,14-16H2,1-3H3,(H,26,29).

What are the key properties of N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide?

N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide has a molecular weight of 1839.45 g/mol, XLogP of 20.18, 35 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-butoxypropan-2-yl)-2-piperidin-1-yl-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(cyclohexen-1-yl)-6-[2-(2-pyrrolidin-1-ylethoxy)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-diethylcyclohexen-1-yl)-6-[2-[3-(dimethylamino)propoxy]propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(2-morpholin-4-ylethylamino)propan-2-yl]-3-pyridinyl]-5-isocyano-3H-pyrrole-2-carboxamide is sourced from PubChem (CID 161001303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).