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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide

C90H115N15O8 — CID 91284671

About 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-piperazin-1-yloxan-4-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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 91284671) has the molecular formula C90H115N15O8 and a molecular weight of 1535.01 g/mol. Its IUPAC name is 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• PubChem CID: 91284671
• Molecular Formula: C90H115N15O8
• Molecular Weight: 1535.01 g/mol
• Exact Mass: 1533.91
• IUPAC Name: 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
• SMILES: 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
• InChI: InChI=1S/C31H39N5O4.C30H39N5O2.C29H37N5O2/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/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)
• InChIKey: NOPRYAGDRHGQGY-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 266.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.01
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The IUPAC name of 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 91284671) is 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

What is the SMILES notation for 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The canonical SMILES for 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is 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.

What is the InChIKey of 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?

The InChIKey is NOPRYAGDRHGQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O4.C30H39N5O2.C29H37N5O2/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/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).

What are the key properties of 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-piperazin-1-yloxan-4-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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 1535.01 g/mol, XLogP of 12.58, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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-piperazin-1-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 91284671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).