3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C33H47N7O3S — CID 58107346

IUPAC3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(O)CC4)n3)CC2)c1CO
InChIInChI=1S/C33H47N7O3S/c1-24-20-25-6-4-9-35-31(25)32(27(24)22-41)39-14-5-13-38(18-19-39)29(21-30(43)34-10-17-37-11-2-3-12-37)28-23-44-33(36-28)40-15-7-26(42)8-16-40/h4,6,9,20,23,26,29,41-42H,2-3,5,7-8,10-19,21-22H2,1H3,(H,34,43)
InChIKeyBUKUPUIFXAXMLW-UHFFFAOYSA-N
MW621.85 g/mol
LogP3.31
Rot. Bonds10

About 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 58107346) has the molecular formula C33H47N7O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID58107346
Molecular FormulaC33H47N7O3S
Molecular Weight621.85 g/mol
Exact Mass621.35
IUPAC Name3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(O)CC4)n3)CC2)c1CO
InChIInChI=1S/C33H47N7O3S/c1-24-20-25-6-4-9-35-31(25)32(27(24)22-41)39-14-5-13-38(18-19-39)29(21-30(43)34-10-17-37-11-2-3-12-37)28-23-44-33(36-28)40-15-7-26(42)8-16-40/h4,6,9,20,23,26,29,41-42H,2-3,5,7-8,10-19,21-22H2,1H3,(H,34,43)
InChIKeyBUKUPUIFXAXMLW-UHFFFAOYSA-N
XLogP3.31
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.85
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 58107346) is 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(O)CC4)n3)CC2)c1CO.
What is the InChIKey of 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is BUKUPUIFXAXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3S/c1-24-20-25-6-4-9-35-31(25)32(27(24)22-41)39-14-5-13-38(18-19-39)29(21-30(43)34-10-17-37-11-2-3-12-37)28-23-44-33(36-28)40-15-7-26(42)8-16-40/h4,6,9,20,23,26,29,41-42H,2-3,5,7-8,10-19,21-22H2,1H3,(H,34,43).
What are the key properties of 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 621.85 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58107346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).