1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one

C87H97N15O5S — CID 157450422

IUPAC1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
SMILESCC(=O)C(c1csc(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OCC(N)=O)c(C)cc3cccnc23)CC1.CCc1cc(N2CCCN(C(C(C)=O)c3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C30H34N6O3.C29H32N4OS.C28H31N5O/c1-21-18-23-8-6-12-32-28(23)29(30(21)39-20-27(31)38)35-14-7-13-34(16-17-35)26(19-22(2)37)25-11-15-36(33-25)24-9-4-3-5-10-24;1-20(2)24-17-23-11-7-12-30-27(23)26(18-24)32-13-8-14-33(16-15-32)28(21(3)34)25-19-35-29(31-25)22-9-5-4-6-10-22;1-3-22-19-23-9-7-13-29-27(23)26(20-22)31-14-8-15-32(18-17-31)28(21(2)34)25-12-16-33(30-25)24-10-5-4-6-11-24/h3-6,8-12,15,18,26H,7,13-14,16-17,19-20H2,1-2H3,(H2,31,38);4-7,9-12,17-20,28H,8,13-16H2,1-3H3;4-7,9-13,16,19-20,28H,3,8,14-15,17-18H2,1-2H3
InChIKeyBSSRYFUSYUYVHL-UHFFFAOYSA-N
MW1464.90 g/mol
LogP14.97
Rot. Bonds21

About 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one

1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one (PubChem CID 157450422) has the molecular formula C87H97N15O5S and a molecular weight of 1464.90 g/mol. Its IUPAC name is 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
PubChem CID157450422
Molecular FormulaC87H97N15O5S
Molecular Weight1464.90 g/mol
Exact Mass1463.75
IUPAC Name1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one
SMILESCC(=O)C(c1csc(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OCC(N)=O)c(C)cc3cccnc23)CC1.CCc1cc(N2CCCN(C(C(C)=O)c3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C30H34N6O3.C29H32N4OS.C28H31N5O/c1-21-18-23-8-6-12-32-28(23)29(30(21)39-20-27(31)38)35-14-7-13-34(16-17-35)26(19-22(2)37)25-11-15-36(33-25)24-9-4-3-5-10-24;1-20(2)24-17-23-11-7-12-30-27(23)26(18-24)32-13-8-14-33(16-15-32)28(21(3)34)25-19-35-29(31-25)22-9-5-4-6-10-22;1-3-22-19-23-9-7-13-29-27(23)26(20-22)31-14-8-15-32(18-17-31)28(21(2)34)25-12-16-33(30-25)24-10-5-4-6-11-24/h3-6,8-12,15,18,26H,7,13-14,16-17,19-20H2,1-2H3,(H2,31,38);4-7,9-12,17-20,28H,8,13-16H2,1-3H3;4-7,9-13,16,19-20,28H,3,8,14-15,17-18H2,1-2H3
InChIKeyBSSRYFUSYUYVHL-UHFFFAOYSA-N
XLogP14.97
TPSA210.17 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.90
LogP ≤ 514.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
The IUPAC name of 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one (CID 157450422) is 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
The canonical SMILES for 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one is CC(=O)C(c1csc(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CC(=O)CC(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OCC(N)=O)c(C)cc3cccnc23)CC1.CCc1cc(N2CCCN(C(C(C)=O)c3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.
What is the InChIKey of 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
The InChIKey is BSSRYFUSYUYVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3.C29H32N4OS.C28H31N5O/c1-21-18-23-8-6-12-32-28(23)29(30(21)39-20-27(31)38)35-14-7-13-34(16-17-35)26(19-22(2)37)25-11-15-36(33-25)24-9-4-3-5-10-24;1-20(2)24-17-23-11-7-12-30-27(23)26(18-24)32-13-8-14-33(16-15-32)28(21(3)34)25-19-35-29(31-25)22-9-5-4-6-10-22;1-3-22-19-23-9-7-13-29-27(23)26(20-22)31-14-8-15-32(18-17-31)28(21(2)34)25-12-16-33(30-25)24-10-5-4-6-11-24/h3-6,8-12,15,18,26H,7,13-14,16-17,19-20H2,1-2H3,(H2,31,38);4-7,9-12,17-20,28H,8,13-16H2,1-3H3;4-7,9-13,16,19-20,28H,3,8,14-15,17-18H2,1-2H3.
What are the key properties of 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one?
1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one has a molecular weight of 1464.90 g/mol, XLogP of 14.97, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;2-[6-methyl-8-[4-[3-oxo-1-(1-phenylpyrazol-3-yl)butyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetamide;1-(2-phenyl-1,3-thiazol-4-yl)-1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-2-one is sourced from PubChem (CID 157450422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).