1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea

C36H40N6O5S — CID 90846671

IUPAC1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea
SMILESCCCn1cc(CO)c(=O)c2cc(-c3cnc(NC(=O)NCC)cc3-c3nc(-c4ccccc4)cs3)c(OCCN3CCOCC3)cc21
InChIInChI=1S/C36H40N6O5S/c1-3-10-42-21-25(22-43)34(44)28-17-26(32(19-31(28)42)47-16-13-41-11-14-46-15-12-41)29-20-38-33(40-36(45)37-4-2)18-27(29)35-39-30(23-48-35)24-8-6-5-7-9-24/h5-9,17-21,23,43H,3-4,10-16,22H2,1-2H3,(H2,37,38,40,45)
InChIKeyBTSNZOAVESLSNK-UHFFFAOYSA-N
MW668.82 g/mol
LogP5.61
Rot. Bonds12

About 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea

1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea (PubChem CID 90846671) has the molecular formula C36H40N6O5S and a molecular weight of 668.82 g/mol. Its IUPAC name is 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea
PubChem CID90846671
Molecular FormulaC36H40N6O5S
Molecular Weight668.82 g/mol
Exact Mass668.28
IUPAC Name1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea
SMILESCCCn1cc(CO)c(=O)c2cc(-c3cnc(NC(=O)NCC)cc3-c3nc(-c4ccccc4)cs3)c(OCCN3CCOCC3)cc21
InChIInChI=1S/C36H40N6O5S/c1-3-10-42-21-25(22-43)34(44)28-17-26(32(19-31(28)42)47-16-13-41-11-14-46-15-12-41)29-20-38-33(40-36(45)37-4-2)18-27(29)35-39-30(23-48-35)24-8-6-5-7-9-24/h5-9,17-21,23,43H,3-4,10-16,22H2,1-2H3,(H2,37,38,40,45)
InChIKeyBTSNZOAVESLSNK-UHFFFAOYSA-N
XLogP5.61
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea (CID 90846671) is 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea is CCCn1cc(CO)c(=O)c2cc(-c3cnc(NC(=O)NCC)cc3-c3nc(-c4ccccc4)cs3)c(OCCN3CCOCC3)cc21.
What is the InChIKey of 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea?
The InChIKey is BTSNZOAVESLSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O5S/c1-3-10-42-21-25(22-43)34(44)28-17-26(32(19-31(28)42)47-16-13-41-11-14-46-15-12-41)29-20-38-33(40-36(45)37-4-2)18-27(29)35-39-30(23-48-35)24-8-6-5-7-9-24/h5-9,17-21,23,43H,3-4,10-16,22H2,1-2H3,(H2,37,38,40,45).
What are the key properties of 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea?
1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea has a molecular weight of 668.82 g/mol, XLogP of 5.61, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[3-(hydroxymethyl)-7-(2-morpholin-4-ylethoxy)-4-oxo-1-propylquinolin-6-yl]-4-(4-phenyl-1,3-thiazol-2-yl)-2-pyridinyl]urea is sourced from PubChem (CID 90846671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).