3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

C51H57ClF3N7O8 — CID 174208081

About 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 174208081) has the molecular formula C51H57ClF3N7O8 and a molecular weight of 988.50 g/mol. Its IUPAC name is 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 174208081
• Molecular Formula: C51H57ClF3N7O8
• Molecular Weight: 988.50 g/mol
• Exact Mass: 987.39
• IUPAC Name: 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
• SMILES: COc1cc2nc(C)nc(NC(C)c3cc(C(=O)O)cc(C(F)(F)F)c3)c2cc1C1=CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(Cl)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1
• InChI: InChI=1S/C51H57ClF3N7O8/c1-29(36-22-37(49(66)67)24-38(23-36)51(53,54)55)56-46-40-26-39(44(69-3)27-42(40)57-30(2)58-46)33-4-6-34(7-5-33)47(64)60-16-10-31(11-17-60)15-21-70-28-32-12-18-61(19-13-32)48(65)35-8-9-41(52)43(25-35)62-20-14-45(63)59-50(62)68/h4,8-9,22-27,29,31-32,34H,5-7,10-21,28H2,1-3H3,(H,66,67)(H,56,57,58)(H,59,63,68)
• InChIKey: DISWTHMEOSZDLD-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 183.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.50
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (CID 174208081) is 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid is COc1cc2nc(C)nc(NC(C)c3cc(C(=O)O)cc(C(F)(F)F)c3)c2cc1C1=CCC(C(=O)N2CCC(CCOCC3CCN(C(=O)c4ccc(Cl)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1.

What is the InChIKey of 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The InChIKey is DISWTHMEOSZDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57ClF3N7O8/c1-29(36-22-37(49(66)67)24-38(23-36)51(53,54)55)56-46-40-26-39(44(69-3)27-42(40)57-30(2)58-46)33-4-6-34(7-5-33)47(64)60-16-10-31(11-17-60)15-21-70-28-32-12-18-61(19-13-32)48(65)35-8-9-41(52)43(25-35)62-20-14-45(63)59-50(62)68/h4,8-9,22-27,29,31-32,34H,5-7,10-21,28H2,1-3H3,(H,66,67)(H,56,57,58)(H,59,63,68).

What are the key properties of 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 988.50 g/mol, XLogP of 9.32, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperidine-1-carbonyl]cyclohexen-1-yl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 174208081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).