4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole

C28H39N5OS — CID 46204060

IUPAC4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C28H39N5OS/c1-21(2)28-30-23(20-35-28)24(11-17-31-13-4-5-14-31)32-15-7-16-33(19-18-32)27-25(34-3)10-9-22-8-6-12-29-26(22)27/h6,8-10,12,20-21,24H,4-5,7,11,13-19H2,1-3H3
InChIKeyDBPQYCAWPHUPCZ-UHFFFAOYSA-N
MW493.72 g/mol
LogP5.56
Rot. Bonds8

About 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole

4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole (PubChem CID 46204060) has the molecular formula C28H39N5OS and a molecular weight of 493.72 g/mol. Its IUPAC name is 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole
PubChem CID46204060
Molecular FormulaC28H39N5OS
Molecular Weight493.72 g/mol
Exact Mass493.29
IUPAC Name4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C28H39N5OS/c1-21(2)28-30-23(20-35-28)24(11-17-31-13-4-5-14-31)32-15-7-16-33(19-18-32)27-25(34-3)10-9-22-8-6-12-29-26(22)27/h6,8-10,12,20-21,24H,4-5,7,11,13-19H2,1-3H3
InChIKeyDBPQYCAWPHUPCZ-UHFFFAOYSA-N
XLogP5.56
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.72
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole?
The IUPAC name of 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole (CID 46204060) is 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole?
The canonical SMILES for 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole is COc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2csc(C(C)C)n2)CC1.
What is the InChIKey of 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole?
The InChIKey is DBPQYCAWPHUPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5OS/c1-21(2)28-30-23(20-35-28)24(11-17-31-13-4-5-14-31)32-15-7-16-33(19-18-32)27-25(34-3)10-9-22-8-6-12-29-26(22)27/h6,8-10,12,20-21,24H,4-5,7,11,13-19H2,1-3H3.
What are the key properties of 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole?
4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole has a molecular weight of 493.72 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-pyrrolidin-1-ylpropyl]-2-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 46204060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).