1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one

C119H155F6N25O12S4 — CID 157253192

About 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one

1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 157253192) has the molecular formula C119H155F6N25O12S4 and a molecular weight of 2369.97 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one
• PubChem CID: 157253192
• Molecular Formula: C119H155F6N25O12S4
• Molecular Weight: 2369.97 g/mol
• Exact Mass: 2368.11
• IUPAC Name: 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one
• SMILES: COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(C(C)C)n2)CC1.COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1.O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)N1CCNCC1.O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)NCCN1CCCC1=O
• InChI: InChI=1S/C31H38F3N7O4S.C30H41N5O3S.C29H36F3N7O3S.C29H40N6O2S/c32-31(33,34)45-25-7-6-22-4-1-8-36-28(22)29(25)40-12-3-11-38(14-15-40)24(20-26(42)35-9-13-39-10-2-5-27(39)43)23-21-46-30(37-23)41-16-18-44-19-17-41;1-20(2)30-32-24(19-39-30)25(18-26(37)34-13-8-23(36)9-14-34)33-11-6-12-35(16-15-33)28-27-22(7-5-10-31-27)17-21(3)29(28)38-4;30-29(31,32)42-24-5-4-21-3-1-6-34-26(21)27(24)38-10-2-9-36(13-14-38)23(19-25(40)37-11-7-33-8-12-37)22-20-43-28(35-22)39-15-17-41-18-16-39;1-20(2)29-32-23(19-38-29)24(18-25(36)34-13-9-30-10-14-34)33-11-6-12-35(16-15-33)27-26-22(7-5-8-31-26)17-21(3)28(27)37-4/h1,4,6-8,21,24H,2-3,5,9-20H2,(H,35,42);5,7,10,17,19-20,23,25,36H,6,8-9,11-16,18H2,1-4H3;1,3-6,20,23,33H,2,7-19H2;5,7-8,17,19-20,24,30H,6,9-16,18H2,1-4H3
• InChIKey: AWOOQTOGAIZJJN-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 345.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2369.97
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one (CID 157253192) is 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one.

What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one is COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(C(C)C)n2)CC1.COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1.O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)N1CCNCC1.O=C(CC(c1csc(N2CCOCC2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1)NCCN1CCCC1=O.

What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

The InChIKey is AWOOQTOGAIZJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O4S.C30H41N5O3S.C29H36F3N7O3S.C29H40N6O2S/c32-31(33,34)45-25-7-6-22-4-1-8-36-28(22)29(25)40-12-3-11-38(14-15-40)24(20-26(42)35-9-13-39-10-2-5-27(39)43)23-21-46-30(37-23)41-16-18-44-19-17-41;1-20(2)30-32-24(19-39-30)25(18-26(37)34-13-8-23(36)9-14-34)33-11-6-12-35(16-15-33)28-27-22(7-5-10-31-27)17-21(3)29(28)38-4;30-29(31,32)42-24-5-4-21-3-1-6-34-26(21)27(24)38-10-2-9-36(13-14-38)23(19-25(40)37-11-7-33-8-12-37)22-20-43-28(35-22)39-15-17-41-18-16-39;1-20(2)29-32-23(19-38-29)24(18-25(36)34-13-9-30-10-14-34)33-11-6-12-35(16-15-33)27-26-22(7-5-8-31-26)17-21(3)28(27)37-4/h1,4,6-8,21,24H,2-3,5,9-20H2,(H,35,42);5,7,10,17,19-20,23,25,36H,6,8-9,11-16,18H2,1-4H3;1,3-6,20,23,33H,2,7-19H2;5,7-8,17,19-20,24,30H,6,9-16,18H2,1-4H3.

What are the key properties of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one?

1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 2369.97 g/mol, XLogP of 16.28, 31 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-piperazin-1-yl-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propanamide;3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-piperazin-1-yl-3-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 157253192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).