N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride

C108H144ClN17O6 — CID 159465705

About N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride

N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 159465705) has the molecular formula C108H144ClN17O6 and a molecular weight of 1811.91 g/mol. Its IUPAC name is N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride
• PubChem CID: 159465705
• Molecular Formula: C108H144ClN17O6
• Molecular Weight: 1811.91 g/mol
• Exact Mass: 1810.12
• IUPAC Name: N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCC)nc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CCN3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cl.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)NCCN3CCCC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)NCCNC(C)=O)cc2C2=CCC(C)(C)CC2)=N1
• InChI: InChI=1S/C29H39N5O.C27H35N5O2.C26H34N4O.C26H35N3O2.ClH/c1-28(2)14-12-21(13-15-28)23-20-22(29(3,4)31-16-19-34-17-6-7-18-34)8-9-24(23)33-27(35)25-10-11-26(30-5)32-25;1-18(33)29-15-16-30-27(4,5)20-7-8-22(32-25(34)23-9-10-24(28-6)31-23)21(17-20)19-11-13-26(2,3)14-12-19;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;1-19-18-27-25(28-19)24(30)17-22-5-4-20(8-11-29-12-14-31-15-13-29)16-23(22)21-6-9-26(2,3)10-7-21;/h8-9,11-12,20,31H,6-7,10,13-19H2,1-4H3,(H,33,35);7-8,10-11,17,30H,9,12-16H2,1-5H3,(H,29,33)(H,32,34);2,9-11,17,28H,7,12-16H2,1,3-6H3,(H,27,29);4-6,16,18H,7-15,17H2,1-3H3,(H,27,28);1H
• InChIKey: ZTONOOZKVYKFDC-UHFFFAOYSA-N
• XLogP: 20.60
• TPSA: 276.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.91
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride?

The IUPAC name of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride (CID 159465705) is N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride is C#Cc1cnc(C(=O)Cc2ccc(C(C)(C)NCCC)nc2C2=CCC(C)(C)CC2)[nH]1.Cc1cnc(C(=O)Cc2ccc(CCN3CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.Cl.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)NCCN3CCCC3)cc2C2=CCC(C)(C)CC2)=N1.[C-]#[N+]C1=CCC(C(=O)Nc2ccc(C(C)(C)NCCNC(C)=O)cc2C2=CCC(C)(C)CC2)=N1.

What is the InChIKey of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride?

The InChIKey is ZTONOOZKVYKFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O.C27H35N5O2.C26H34N4O.C26H35N3O2.ClH/c1-28(2)14-12-21(13-15-28)23-20-22(29(3,4)31-16-19-34-17-6-7-18-34)8-9-24(23)33-27(35)25-10-11-26(30-5)32-25;1-18(33)29-15-16-30-27(4,5)20-7-8-22(32-25(34)23-9-10-24(28-6)31-23)21(17-20)19-11-13-26(2,3)14-12-19;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;1-19-18-27-25(28-19)24(30)17-22-5-4-20(8-11-29-12-14-31-15-13-29)16-23(22)21-6-9-26(2,3)10-7-21;/h8-9,11-12,20,31H,6-7,10,13-19H2,1-4H3,(H,33,35);7-8,10-11,17,30H,9,12-16H2,1-5H3,(H,29,33)(H,32,34);2,9-11,17,28H,7,12-16H2,1,3-6H3,(H,27,29);4-6,16,18H,7-15,17H2,1-3H3,(H,27,28);1H.

What are the key properties of N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride?

N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 1811.91 g/mol, XLogP of 20.60, 31 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2-acetamidoethylamino)propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]-1-(5-methyl-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;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl]-5-isocyano-3H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 159465705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).