3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one

C29H38N6O3S — CID 46201754

IUPAC3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H38N6O3S/c1-37-25-8-7-22-6-4-9-30-27(22)28(25)34-13-5-12-32(14-15-34)24(20-26(36)33-10-2-3-11-33)23-21-39-29(31-23)35-16-18-38-19-17-35/h4,6-9,21,24H,2-3,5,10-20H2,1H3
InChIKeyAESXEYQVMZIDEV-UHFFFAOYSA-N
MW550.73 g/mol
LogP3.80
Rot. Bonds7

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 46201754) has the molecular formula C29H38N6O3S and a molecular weight of 550.73 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID46201754
Molecular FormulaC29H38N6O3S
Molecular Weight550.73 g/mol
Exact Mass550.27
IUPAC Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H38N6O3S/c1-37-25-8-7-22-6-4-9-30-27(22)28(25)34-13-5-12-32(14-15-34)24(20-26(36)33-10-2-3-11-33)23-21-39-29(31-23)35-16-18-38-19-17-35/h4,6-9,21,24H,2-3,5,10-20H2,1H3
InChIKeyAESXEYQVMZIDEV-UHFFFAOYSA-N
XLogP3.80
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 46201754) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2csc(N3CCOCC3)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is AESXEYQVMZIDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O3S/c1-37-25-8-7-22-6-4-9-30-27(22)28(25)34-13-5-12-32(14-15-34)24(20-26(36)33-10-2-3-11-33)23-21-39-29(31-23)35-16-18-38-19-17-35/h4,6-9,21,24H,2-3,5,10-20H2,1H3.
What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 550.73 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 46201754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).