1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea

C174H231BrCl3N35O23 — CID 159788747

IUPAC1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)N[C@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.COc1ccc(OC)c(NC(=O)N[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1.O=C(Nc1cc(Cl)ccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cccc(Br)c1)N[C@@H](CC(O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1ccccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C36H49N7O6.C36H49N7O5.C34H46BrN7O4.C34H43Cl2N7O4.C34H44ClN7O4/c1-48-28-10-11-32(49-2)30(22-28)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47;1-2-48-32-13-7-6-12-30(32)37-35(46)38-31(34(45)42-22-14-27(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-28(17-21-41)43-25-26-10-4-5-11-29(26)39-36(43)47;35-25-8-6-9-26(21-25)36-33(45)37-30(32(44)41-19-11-27(12-20-41)39-15-4-1-5-16-39)22-31(43)40-17-13-28(14-18-40)42-23-24-7-2-3-10-29(24)38-34(42)46;35-24-8-9-27(36)29(20-24)37-33(46)38-30(32(45)42-18-10-25(11-19-42)40-14-4-1-5-15-40)21-31(44)41-16-12-26(13-17-41)43-22-23-6-2-3-7-28(23)39-34(43)47;35-27-9-3-5-11-29(27)36-33(45)37-30(32(44)41-20-12-25(13-21-41)39-16-6-1-7-17-39)22-31(43)40-18-14-26(15-19-40)42-23-24-8-2-4-10-28(24)38-34(42)46/h4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46);4-7,10-13,27-28,31H,2-3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46);2-3,6-10,21,27-28,30-31,43H,1,4-5,11-20,22-23H2,(H,38,46)(H2,36,37,45);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,39,47)(H2,37,38,46);2-5,8-11,25-26,30H,1,6-7,12-23H2,(H,38,46)(H2,36,37,45)/t2*31-;30-,31?;2*30-/m11000/s1
InChIKeyNIHCXRSZJWVSHQ-ZHOAHMTLSA-N
MW3367.25 g/mol
LogP23.34
Rot. Bonds40

About 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea

1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea (PubChem CID 159788747) has the molecular formula C174H231BrCl3N35O23 and a molecular weight of 3367.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea
PubChem CID159788747
Molecular FormulaC174H231BrCl3N35O23
Molecular Weight3367.25 g/mol
Exact Mass3362.62
IUPAC Name1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)N[C@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.COc1ccc(OC)c(NC(=O)N[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1.O=C(Nc1cc(Cl)ccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cccc(Br)c1)N[C@@H](CC(O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1ccccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C36H49N7O6.C36H49N7O5.C34H46BrN7O4.C34H43Cl2N7O4.C34H44ClN7O4/c1-48-28-10-11-32(49-2)30(22-28)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47;1-2-48-32-13-7-6-12-30(32)37-35(46)38-31(34(45)42-22-14-27(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-28(17-21-41)43-25-26-10-4-5-11-29(26)39-36(43)47;35-25-8-6-9-26(21-25)36-33(45)37-30(32(44)41-19-11-27(12-20-41)39-15-4-1-5-16-39)22-31(43)40-17-13-28(14-18-40)42-23-24-7-2-3-10-29(24)38-34(42)46;35-24-8-9-27(36)29(20-24)37-33(46)38-30(32(45)42-18-10-25(11-19-42)40-14-4-1-5-15-40)21-31(44)41-16-12-26(13-17-41)43-22-23-6-2-3-7-28(23)39-34(43)47;35-27-9-3-5-11-29(27)36-33(45)37-30(32(44)41-20-12-25(13-21-41)39-16-6-1-7-17-39)22-31(43)40-18-14-26(15-19-40)42-23-24-8-2-4-10-28(24)38-34(42)46/h4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46);4-7,10-13,27-28,31H,2-3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46);2-3,6-10,21,27-28,30-31,43H,1,4-5,11-20,22-23H2,(H,38,46)(H2,36,37,45);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,39,47)(H2,37,38,46);2-5,8-11,25-26,30H,1,6-7,12-23H2,(H,38,46)(H2,36,37,45)/t2*31-;30-,31?;2*30-/m11000/s1
InChIKeyNIHCXRSZJWVSHQ-ZHOAHMTLSA-N
XLogP23.34
TPSA617.50 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003367.25
LogP ≤ 523.34
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Analyze 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea with MolForge

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Related Compounds

1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]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-fluorophenyl)urea;ethyl 2-[[(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]carbamoylamino]propanoate;methane
CID 160693502
1-(3-bromophenyl)-3-[(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]urea;1-(3-chlorophenyl)-3-[(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]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-ethoxyphenyl)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-(3-fluorophenyl)urea;methane
CID 161174715

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea (CID 159788747) is 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)N[C@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.COc1ccc(OC)c(NC(=O)N[C@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c1.O=C(Nc1cc(Cl)ccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cccc(Br)c1)N[C@@H](CC(O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1ccccc1Cl)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea?
The InChIKey is NIHCXRSZJWVSHQ-ZHOAHMTLSA-N. The full InChI is InChI=1S/C36H49N7O6.C36H49N7O5.C34H46BrN7O4.C34H43Cl2N7O4.C34H44ClN7O4/c1-48-28-10-11-32(49-2)30(22-28)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47;1-2-48-32-13-7-6-12-30(32)37-35(46)38-31(34(45)42-22-14-27(15-23-42)40-18-8-3-9-19-40)24-33(44)41-20-16-28(17-21-41)43-25-26-10-4-5-11-29(26)39-36(43)47;35-25-8-6-9-26(21-25)36-33(45)37-30(32(44)41-19-11-27(12-20-41)39-15-4-1-5-16-39)22-31(43)40-17-13-28(14-18-40)42-23-24-7-2-3-10-29(24)38-34(42)46;35-24-8-9-27(36)29(20-24)37-33(46)38-30(32(45)42-18-10-25(11-19-42)40-14-4-1-5-15-40)21-31(44)41-16-12-26(13-17-41)43-22-23-6-2-3-7-28(23)39-34(43)47;35-27-9-3-5-11-29(27)36-33(45)37-30(32(44)41-20-12-25(13-21-41)39-16-6-1-7-17-39)22-31(43)40-18-14-26(15-19-40)42-23-24-8-2-4-10-28(24)38-34(42)46/h4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46);4-7,10-13,27-28,31H,2-3,8-9,14-25H2,1H3,(H,39,47)(H2,37,38,46);2-3,6-10,21,27-28,30-31,43H,1,4-5,11-20,22-23H2,(H,38,46)(H2,36,37,45);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,39,47)(H2,37,38,46);2-5,8-11,25-26,30H,1,6-7,12-23H2,(H,38,46)(H2,36,37,45)/t2*31-;30-,31?;2*30-/m11000/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea?
1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea has a molecular weight of 3367.25 g/mol, XLogP of 23.34, 40 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(2S)-4-hydroxy-1-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2-chlorophenyl)-3-[(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]urea;1-(2,5-dichlorophenyl)-3-[(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]urea;1-(2,5-dimethoxyphenyl)-3-[(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]urea;1-[(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]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 159788747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).