1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C111H144F3N21O13 — CID 157203152

About 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 157203152) has the molecular formula C111H144F3N21O13 and a molecular weight of 2037.50 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• PubChem CID: 157203152
• Molecular Formula: C111H144F3N21O13
• Molecular Weight: 2037.50 g/mol
• Exact Mass: 2036.12
• IUPAC Name: 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
• SMILES: CC(NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1cccc2ccccc12.C[C@@H](NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1.O=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C40H51N7O4.C36H49N7O4.C35H44F3N7O5/c1-28(33-14-9-12-29-10-3-5-13-34(29)33)41-39(50)42-36(38(49)46-24-16-31(17-25-46)44-20-7-2-8-21-44)26-37(48)45-22-18-32(19-23-45)47-27-30-11-4-6-15-35(30)43-40(47)51;1-26(27-10-4-2-5-11-27)37-35(46)38-32(34(45)42-22-14-29(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-30(17-21-41)43-25-28-12-6-7-13-31(28)39-36(43)47;36-35(37,38)50-30-11-5-4-10-28(30)39-33(48)40-29(32(47)44-20-12-25(13-21-44)42-16-6-1-7-17-42)22-31(46)43-18-14-26(15-19-43)45-23-24-8-2-3-9-27(24)41-34(45)49/h3-6,9-15,28,31-32,36H,2,7-8,16-27H2,1H3,(H,43,51)(H2,41,42,50);2,4-7,10-13,26,29-30,32H,3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46);2-5,8-11,25-26,29H,1,6-7,12-23H2,(H,41,49)(H2,39,40,48)/t28?,36-;26-,32+;29-/m010/s1
• InChIKey: ARAOCKNLBXMCEC-KJZAOQAOSA-N
• XLogP: 14.78
• TPSA: 361.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.50
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 157203152) is 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is CC(NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1cccc2ccccc12.C[C@@H](NC(=O)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)c1ccccc1.O=C(Nc1ccccc1OC(F)(F)F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

The InChIKey is ARAOCKNLBXMCEC-KJZAOQAOSA-N. The full InChI is InChI=1S/C40H51N7O4.C36H49N7O4.C35H44F3N7O5/c1-28(33-14-9-12-29-10-3-5-13-34(29)33)41-39(50)42-36(38(49)46-24-16-31(17-25-46)44-20-7-2-8-21-44)26-37(48)45-22-18-32(19-23-45)47-27-30-11-4-6-15-35(30)43-40(47)51;1-26(27-10-4-2-5-11-27)37-35(46)38-32(34(45)42-22-14-29(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-30(17-21-41)43-25-28-12-6-7-13-31(28)39-36(43)47;36-35(37,38)50-30-11-5-4-10-28(30)39-33(48)40-29(32(47)44-20-12-25(13-21-44)42-16-6-1-7-17-42)22-31(46)43-18-14-26(15-19-43)45-23-24-8-2-3-9-27(24)41-34(45)49/h3-6,9-15,28,31-32,36H,2,7-8,16-27H2,1H3,(H,43,51)(H2,41,42,50);2,4-7,10-13,26,29-30,32H,3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46);2-5,8-11,25-26,29H,1,6-7,12-23H2,(H,41,49)(H2,39,40,48)/t28?,36-;26-,32+;29-/m010/s1.

What are the key properties of 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?

1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 2037.50 g/mol, XLogP of 14.78, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 157203152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).