bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate

C88H111N13O7S2 — CID 158630031

IUPACbis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
SMILESCOC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(C3CCCCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(C3CCCCC3)n2)CC1
InChIInChI=1S/C32H39N5O3.2C28H36N4O2S/c1-24-22-25-10-8-15-33-28(25)29(30(24)40-21-14-32(2,3)31(38)39-4)36-17-9-16-35(19-20-36)23-26-13-18-37(34-26)27-11-6-5-7-12-27;2*1-20(33)18-24(23-19-35-28(30-23)22-8-4-3-5-9-22)31-14-7-15-32(17-16-31)27-25(34-2)12-11-21-10-6-13-29-26(21)27/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3;2*6,10-13,19,22,24H,3-5,7-9,14-18H2,1-2H3
InChIKeyHZBPSHCUDGRQBA-UHFFFAOYSA-N
MW1527.07 g/mol
LogP17.37
Rot. Bonds23

About bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate

bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate (PubChem CID 158630031) has the molecular formula C88H111N13O7S2 and a molecular weight of 1527.07 g/mol. Its IUPAC name is bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate.

Molecular Properties

Compound Namebis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
PubChem CID158630031
Molecular FormulaC88H111N13O7S2
Molecular Weight1527.07 g/mol
Exact Mass1525.82
IUPAC Namebis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
SMILESCOC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(C3CCCCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(C3CCCCC3)n2)CC1
InChIInChI=1S/C32H39N5O3.2C28H36N4O2S/c1-24-22-25-10-8-15-33-28(25)29(30(24)40-21-14-32(2,3)31(38)39-4)36-17-9-16-35(19-20-36)23-26-13-18-37(34-26)27-11-6-5-7-12-27;2*1-20(33)18-24(23-19-35-28(30-23)22-8-4-3-5-9-22)31-14-7-15-32(17-16-31)27-25(34-2)12-11-21-10-6-13-29-26(21)27/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3;2*6,10-13,19,22,24H,3-5,7-9,14-18H2,1-2H3
InChIKeyHZBPSHCUDGRQBA-UHFFFAOYSA-N
XLogP17.37
TPSA189.84 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.07
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
The IUPAC name of bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate (CID 158630031) is bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate.
What is the SMILES notation for bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
The canonical SMILES for bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate is COC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(C3CCCCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CC(C)=O)c2csc(C3CCCCC3)n2)CC1.
What is the InChIKey of bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
The InChIKey is HZBPSHCUDGRQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3.2C28H36N4O2S/c1-24-22-25-10-8-15-33-28(25)29(30(24)40-21-14-32(2,3)31(38)39-4)36-17-9-16-35(19-20-36)23-26-13-18-37(34-26)27-11-6-5-7-12-27;2*1-20(33)18-24(23-19-35-28(30-23)22-8-4-3-5-9-22)31-14-7-15-32(17-16-31)27-25(34-2)12-11-21-10-6-13-29-26(21)27/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3;2*6,10-13,19,22,24H,3-5,7-9,14-18H2,1-2H3.
What are the key properties of bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?
bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate has a molecular weight of 1527.07 g/mol, XLogP of 17.37, 23 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-cyclohexyl-1,3-thiazol-4-yl)-4-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one);methyl 2,2-dimethyl-4-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate is sourced from PubChem (CID 158630031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).