N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C146H185N23O13 — CID 157409412

About N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 157409412) has the molecular formula C146H185N23O13 and a molecular weight of 2470.23 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 157409412
• Molecular Formula: C146H185N23O13
• Molecular Weight: 2470.23 g/mol
• Exact Mass: 2468.45
• IUPAC Name: N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: C#Cc1cnc(C(=O)Nc2ccc(C3(N(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(C)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCNCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C31H39N5O4.C30H39N5O2.C29H37N5O2.C29H36N4O3.C27H34N4O2/c1-4-24-20-32-28(33-24)29(39)34-26-6-5-23(19-25(26)22-7-9-30(2,3)10-8-22)31(11-17-40-18-12-31)36-15-13-35(14-16-36)21-27(37)38;1-5-24-21-31-27(32-24)28(36)33-26-7-6-23(20-25(26)22-8-10-29(2,3)11-9-22)30(12-18-37-19-13-30)35-16-14-34(4)15-17-35;1-4-23-20-31-26(32-23)27(35)33-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-17-36-18-12-29)34-15-13-30-14-16-34;1-4-23-20-30-26(31-23)27(34)32-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-15-35-16-12-29)33-13-17-36-18-14-33;1-6-21-18-28-24(29-21)25(32)30-23-8-7-20(27(31(4)5)13-15-33-16-14-27)17-22(23)19-9-11-26(2,3)12-10-19/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,32,33)(H,34,39)(H,37,38);1,6-8,20-21H,9-19H2,2-4H3,(H,31,32)(H,33,36);1,5-7,19-20,30H,8-18H2,2-3H3,(H,31,32)(H,33,35);1,5-7,19-20H,8-18H2,2-3H3,(H,30,31)(H,32,34);1,7-9,17-18H,10-16H2,2-5H3,(H,28,29)(H,30,32)
• InChIKey: BOCHBMQOMKRGBV-UHFFFAOYSA-N
• XLogP: 21.96
• TPSA: 416.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.23
LogP ≤ 5	21.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 157409412) is N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(N(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(C)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCNCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is BOCHBMQOMKRGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4.C30H39N5O2.C29H37N5O2.C29H36N4O3.C27H34N4O2/c1-4-24-20-32-28(33-24)29(39)34-26-6-5-23(19-25(26)22-7-9-30(2,3)10-8-22)31(11-17-40-18-12-31)36-15-13-35(14-16-36)21-27(37)38;1-5-24-21-31-27(32-24)28(36)33-26-7-6-23(20-25(26)22-8-10-29(2,3)11-9-22)30(12-18-37-19-13-30)35-16-14-34(4)15-17-35;1-4-23-20-31-26(32-23)27(35)33-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-17-36-18-12-29)34-15-13-30-14-16-34;1-4-23-20-30-26(31-23)27(34)32-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-15-35-16-12-29)33-13-17-36-18-14-33;1-6-21-18-28-24(29-21)25(32)30-23-8-7-20(27(31(4)5)13-15-33-16-14-27)17-22(23)19-9-11-26(2,3)12-10-19/h1,5-7,19-20H,8-18,21H2,2-3H3,(H,32,33)(H,34,39)(H,37,38);1,6-8,20-21H,9-19H2,2-4H3,(H,31,32)(H,33,36);1,5-7,19-20,30H,8-18H2,2-3H3,(H,31,32)(H,33,35);1,5-7,19-20H,8-18H2,2-3H3,(H,30,31)(H,32,34);1,7-9,17-18H,10-16H2,2-5H3,(H,28,29)(H,30,32).

What are the key properties of N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 2470.23 g/mol, XLogP of 21.96, 27 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(dimethylamino)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;2-[4-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-ethynyl-1H-imidazole-2-carbonyl)amino]phenyl]oxan-4-yl]piperazin-1-yl]acetic acid;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(4-methylpiperazin-1-yl)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide;N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 157409412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).