[3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid

C50H59ClF3N9O8 — CID 174207921

About [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid

[3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 174207921) has the molecular formula C50H59ClF3N9O8 and a molecular weight of 1006.52 g/mol. Its IUPAC name is [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid
• PubChem CID: 174207921
• Molecular Formula: C50H59ClF3N9O8
• Molecular Weight: 1006.52 g/mol
• Exact Mass: 1005.41
• IUPAC Name: [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(NC(=O)O)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(CCOCC3CCN(C(=O)c4ccc(Cl)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1
• InChI: InChI=1S/C50H59ClF3N9O8/c1-29(35-22-36(50(52,53)54)25-37(23-35)58-49(68)69)55-45-39-26-38(43(70-3)27-41(39)56-30(2)57-45)32-4-6-33(7-5-32)46(65)62-18-16-60(17-19-62)20-21-71-28-31-10-13-61(14-11-31)47(66)34-8-9-40(51)42(24-34)63-15-12-44(64)59-48(63)67/h8-9,22-27,29,31-33,58H,4-7,10-21,28H2,1-3H3,(H,68,69)(H,55,56,57)(H,59,64,67)/t29-,32?,33?/m1/s1
• InChIKey: FVQSTRQFARPZLW-DFLARTOCSA-N
• XLogP: 8.32
• TPSA: 198.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.52
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid (CID 174207921) is [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid.

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

The canonical SMILES for [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(NC(=O)O)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(CCOCC3CCN(C(=O)c4ccc(Cl)c(N5CCC(=O)NC5=O)c4)CC3)CC2)CC1.

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

The InChIKey is FVQSTRQFARPZLW-DFLARTOCSA-N. The full InChI is InChI=1S/C50H59ClF3N9O8/c1-29(35-22-36(50(52,53)54)25-37(23-35)58-49(68)69)55-45-39-26-38(43(70-3)27-41(39)56-30(2)57-45)32-4-6-33(7-5-32)46(65)62-18-16-60(17-19-62)20-21-71-28-31-10-13-61(14-11-31)47(66)34-8-9-40(51)42(24-34)63-15-12-44(64)59-48(63)67/h8-9,22-27,29,31-33,58H,4-7,10-21,28H2,1-3H3,(H,68,69)(H,55,56,57)(H,59,64,67)/t29-,32?,33?/m1/s1.

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

[3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 1006.52 g/mol, XLogP of 8.32, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-1-[[6-[4-[4-[2-[[1-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperidin-4-yl]methoxy]ethyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 174207921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).