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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate

C106H140FN21O15 — CID 161333627

IUPAC1-[(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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1.COc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1.O=C(Nc1ccc(F)cc1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C37H49N7O6.C35H47N7O5.C34H44FN7O4/c1-2-50-35(47)26-10-12-28(13-11-26)38-36(48)39-32(34(46)43-22-14-29(15-23-43)41-18-6-3-7-19-41)24-33(45)42-20-16-30(17-21-42)44-25-27-8-4-5-9-31(27)40-37(44)49;1-47-29-11-9-26(10-12-29)36-34(45)37-31(33(44)41-21-13-27(14-22-41)39-17-5-2-6-18-39)23-32(43)40-19-15-28(16-20-40)42-24-25-7-3-4-8-30(25)38-35(42)46;35-25-8-10-26(11-9-25)36-33(45)37-30(32(44)41-20-12-27(13-21-41)39-16-4-1-5-17-39)22-31(43)40-18-14-28(15-19-40)42-23-24-6-2-3-7-29(24)38-34(42)46/h4-5,8-13,29-30,32H,2-3,6-7,14-25H2,1H3,(H,40,49)(H2,38,39,48);3-4,7-12,27-28,31H,2,5-6,13-24H2,1H3,(H,38,46)(H2,36,37,45);2-3,6-11,27-28,30H,1,4-5,12-23H2,(H,38,46)(H2,36,37,45)/t32-;31-;30-/m100/s1
InChIKeyVLSYHHVXNZZMCZ-QDHYVMNNSA-N
MW1967.42 g/mol
LogP12.57
Rot. Bonds24

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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate

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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate (PubChem CID 161333627) has the molecular formula C106H140FN21O15 and a molecular weight of 1967.42 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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate.

Molecular Properties

Compound Name1-[(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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate
PubChem CID161333627
Molecular FormulaC106H140FN21O15
Molecular Weight1967.42 g/mol
Exact Mass1966.08
IUPAC Name1-[(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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1.COc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1.O=C(Nc1ccc(F)cc1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C37H49N7O6.C35H47N7O5.C34H44FN7O4/c1-2-50-35(47)26-10-12-28(13-11-26)38-36(48)39-32(34(46)43-22-14-29(15-23-43)41-18-6-3-7-19-41)24-33(45)42-20-16-30(17-21-42)44-25-27-8-4-5-9-31(27)40-37(44)49;1-47-29-11-9-26(10-12-29)36-34(45)37-31(33(44)41-21-13-27(14-22-41)39-17-5-2-6-18-39)23-32(43)40-19-15-28(16-20-40)42-24-25-7-3-4-8-30(25)38-35(42)46;35-25-8-10-26(11-9-25)36-33(45)37-30(32(44)41-20-12-27(13-21-41)39-16-4-1-5-17-39)22-31(43)40-18-14-28(15-19-40)42-23-24-6-2-3-7-29(24)38-34(42)46/h4-5,8-13,29-30,32H,2-3,6-7,14-25H2,1H3,(H,40,49)(H2,38,39,48);3-4,7-12,27-28,31H,2,5-6,13-24H2,1H3,(H,38,46)(H2,36,37,45);2-3,6-11,27-28,30H,1,4-5,12-23H2,(H,38,46)(H2,36,37,45)/t32-;31-;30-/m100/s1
InChIKeyVLSYHHVXNZZMCZ-QDHYVMNNSA-N
XLogP12.57
TPSA387.52 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001967.42
LogP ≤ 512.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate?
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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate (CID 161333627) 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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate.
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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate?
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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1.COc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1.O=C(Nc1ccc(F)cc1)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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate?
The InChIKey is VLSYHHVXNZZMCZ-QDHYVMNNSA-N. The full InChI is InChI=1S/C37H49N7O6.C35H47N7O5.C34H44FN7O4/c1-2-50-35(47)26-10-12-28(13-11-26)38-36(48)39-32(34(46)43-22-14-29(15-23-43)41-18-6-3-7-19-41)24-33(45)42-20-16-30(17-21-42)44-25-27-8-4-5-9-31(27)40-37(44)49;1-47-29-11-9-26(10-12-29)36-34(45)37-31(33(44)41-21-13-27(14-22-41)39-17-5-2-6-18-39)23-32(43)40-19-15-28(16-20-40)42-24-25-7-3-4-8-30(25)38-35(42)46;35-25-8-10-26(11-9-25)36-33(45)37-30(32(44)41-20-12-27(13-21-41)39-16-4-1-5-17-39)22-31(43)40-18-14-28(15-19-40)42-23-24-6-2-3-7-29(24)38-34(42)46/h4-5,8-13,29-30,32H,2-3,6-7,14-25H2,1H3,(H,40,49)(H2,38,39,48);3-4,7-12,27-28,31H,2,5-6,13-24H2,1H3,(H,38,46)(H2,36,37,45);2-3,6-11,27-28,30H,1,4-5,12-23H2,(H,38,46)(H2,36,37,45)/t32-;31-;30-/m100/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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate?
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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate has a molecular weight of 1967.42 g/mol, XLogP of 12.57, 24 rotatable bonds, 9 hydrogen bond donors, and 18 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-(4-fluorophenyl)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-(4-methoxyphenyl)urea;ethyl 4-[[(2R)-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]carbamoylamino]benzoate is sourced from PubChem (CID 161333627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).