3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

C53H62ClF3N8O7 — CID 174212950

About 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid

3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 174212950) has the molecular formula C53H62ClF3N8O7 and a molecular weight of 1015.57 g/mol. Its IUPAC name is 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 174212950
• Molecular Formula: C53H62ClF3N8O7
• Molecular Weight: 1015.57 g/mol
• Exact Mass: 1014.44
• IUPAC Name: 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-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)c2cc1C1CCC(C(=O)N2CCN(CC3CCC4(CC3)CCN(C(=O)c3ccc(Cl)c(N5CCC(=O)NC5=O)c3)CC4)CC2)CC1
• InChI: InChI=1S/C53H62ClF3N8O7/c1-31(37-24-38(50(69)70)26-39(25-37)53(55,56)57)58-47-41-28-40(45(72-3)29-43(41)59-32(2)60-47)34-4-6-35(7-5-34)48(67)64-22-20-62(21-23-64)30-33-10-13-52(14-11-33)15-18-63(19-16-52)49(68)36-8-9-42(54)44(27-36)65-17-12-46(66)61-51(65)71/h8-9,24-29,31,33-35H,4-7,10-23,30H2,1-3H3,(H,69,70)(H,58,59,60)(H,61,66,71)
• InChIKey: TVHBWSCQOUHBSO-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 177.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.57
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The IUPAC name of 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid (CID 174212950) is 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The canonical SMILES for 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-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)c2cc1C1CCC(C(=O)N2CCN(CC3CCC4(CC3)CCN(C(=O)c3ccc(Cl)c(N5CCC(=O)NC5=O)c3)CC4)CC2)CC1.

What is the InChIKey of 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

The InChIKey is TVHBWSCQOUHBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62ClF3N8O7/c1-31(37-24-38(50(69)70)26-39(25-37)53(55,56)57)58-47-41-28-40(45(72-3)29-43(41)59-32(2)60-47)34-4-6-35(7-5-34)48(67)64-22-20-62(21-23-64)30-33-10-13-52(14-11-33)15-18-63(19-16-52)49(68)36-8-9-42(54)44(27-36)65-17-12-46(66)61-51(65)71/h8-9,24-29,31,33-35H,4-7,10-23,30H2,1-3H3,(H,69,70)(H,58,59,60)(H,61,66,71).

What are the key properties of 3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid?

3-[1-[[6-[4-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 1015.57 g/mol, XLogP of 9.47, 11 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-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 174212950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).