1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one

C125H171N25O13S4 — CID 159108118

IUPAC1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1.COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(N3CCC(O)CC3)n2)CC1.COc1ccc2cccnc2c1N1CCCC(C(CC(=O)N2CCC(C)(O)CC2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C32H45N7O2S.C32H43N5O4S.C31H43N7O3S.C30H40N6O4S/c1-23(2)25-19-24-5-3-8-34-31(24)29(20-25)37-12-4-11-36(17-18-37)28(21-30(41)38-15-9-33-10-16-38)27-22-42-32(35-27)39-13-6-26(40)7-14-39;1-32(39)10-15-35(16-11-32)28(38)21-25(26-22-42-31(34-26)37-17-19-41-20-18-37)23-6-4-13-36(14-9-23)30-27(40-2)8-7-24-5-3-12-33-29(24)30;1-22-19-23-5-3-8-33-28(23)29(30(22)41-2)37-12-4-11-35(17-18-37)26(20-27(40)36-15-9-32-10-16-36)25-21-42-31(34-25)38-13-6-24(39)7-14-38;1-39-26-6-5-22-4-2-9-31-28(22)29(26)35-11-3-10-33(14-15-35)25(20-27(38)34-12-7-23(37)8-13-34)24-21-41-30(32-24)36-16-18-40-19-17-36/h3,5,8,19-20,22-23,26,28,33,40H,4,6-7,9-18,21H2,1-2H3;3,5,7-8,12,22-23,25,39H,4,6,9-11,13-21H2,1-2H3;3,5,8,19,21,24,26,32,39H,4,6-7,9-18,20H2,1-2H3;2,4-6,9,21,23,25,37H,3,7-8,10-20H2,1H3
InChIKeyKEDLEVNMNZKQDK-UHFFFAOYSA-N
MW2360.17 g/mol
LogP14.75
Rot. Bonds28

About 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one

1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 159108118) has the molecular formula C125H171N25O13S4 and a molecular weight of 2360.17 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID159108118
Molecular FormulaC125H171N25O13S4
Molecular Weight2360.17 g/mol
Exact Mass2358.24
IUPAC Name1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1.COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(N3CCC(O)CC3)n2)CC1.COc1ccc2cccnc2c1N1CCCC(C(CC(=O)N2CCC(C)(O)CC2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C32H45N7O2S.C32H43N5O4S.C31H43N7O3S.C30H40N6O4S/c1-23(2)25-19-24-5-3-8-34-31(24)29(20-25)37-12-4-11-36(17-18-37)28(21-30(41)38-15-9-33-10-16-38)27-22-42-32(35-27)39-13-6-26(40)7-14-39;1-32(39)10-15-35(16-11-32)28(38)21-25(26-22-42-31(34-26)37-17-19-41-20-18-37)23-6-4-13-36(14-9-23)30-27(40-2)8-7-24-5-3-12-33-29(24)30;1-22-19-23-5-3-8-33-28(23)29(30(22)41-2)37-12-4-11-35(17-18-37)26(20-27(40)36-15-9-32-10-16-36)25-21-42-31(34-25)38-13-6-24(39)7-14-38;1-39-26-6-5-22-4-2-9-31-28(22)29(26)35-11-3-10-33(14-15-35)25(20-27(38)34-12-7-23(37)8-13-34)24-21-41-30(32-24)36-16-18-40-19-17-36/h3,5,8,19-20,22-23,26,28,33,40H,4,6-7,9-18,21H2,1-2H3;3,5,7-8,12,22-23,25,39H,4,6,9-11,13-21H2,1-2H3;3,5,8,19,21,24,26,32,39H,4,6-7,9-18,20H2,1-2H3;2,4-6,9,21,23,25,37H,3,7-8,10-20H2,1H3
InChIKeyKEDLEVNMNZKQDK-UHFFFAOYSA-N
XLogP14.75
TPSA371.13 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.17
LogP ≤ 514.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Analyze 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one (CID 159108118) is 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one is CC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1.COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(N3CCC(O)CC3)n2)CC1.COc1ccc2cccnc2c1N1CCCC(C(CC(=O)N2CCC(C)(O)CC2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(N3CCOCC3)n2)CC1.
What is the InChIKey of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KEDLEVNMNZKQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O2S.C32H43N5O4S.C31H43N7O3S.C30H40N6O4S/c1-23(2)25-19-24-5-3-8-34-31(24)29(20-25)37-12-4-11-36(17-18-37)28(21-30(41)38-15-9-33-10-16-38)27-22-42-32(35-27)39-13-6-26(40)7-14-39;1-32(39)10-15-35(16-11-32)28(38)21-25(26-22-42-31(34-26)37-17-19-41-20-18-37)23-6-4-13-36(14-9-23)30-27(40-2)8-7-24-5-3-12-33-29(24)30;1-22-19-23-5-3-8-33-28(23)29(30(22)41-2)37-12-4-11-35(17-18-37)26(20-27(40)36-15-9-32-10-16-36)25-21-42-31(34-25)38-13-6-24(39)7-14-38;1-39-26-6-5-22-4-2-9-31-28(22)29(26)35-11-3-10-33(14-15-35)25(20-27(38)34-12-7-23(37)8-13-34)24-21-41-30(32-24)36-16-18-40-19-17-36/h3,5,8,19-20,22-23,26,28,33,40H,4,6-7,9-18,21H2,1-2H3;3,5,7-8,12,22-23,25,39H,4,6,9-11,13-21H2,1-2H3;3,5,8,19,21,24,26,32,39H,4,6-7,9-18,20H2,1-2H3;2,4-6,9,21,23,25,37H,3,7-8,10-20H2,1H3.
What are the key properties of 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 2360.17 g/mol, XLogP of 14.75, 28 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylpiperidin-1-yl)-3-[1-(7-methoxyquinolin-8-yl)azepan-4-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-ylpropan-1-one;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 159108118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).