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

C34H49N7O3S — CID 58107328

IUPAC3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(C)(O)CC4)n3)CC2)c1CO
InChIInChI=1S/C34H49N7O3S/c1-25-21-26-7-5-10-36-31(26)32(27(25)23-42)40-15-6-14-39(19-20-40)29(22-30(43)35-11-18-38-12-3-4-13-38)28-24-45-33(37-28)41-16-8-34(2,44)9-17-41/h5,7,10,21,24,29,42,44H,3-4,6,8-9,11-20,22-23H2,1-2H3,(H,35,43)
InChIKeyDWSPVMWEQDBEJY-UHFFFAOYSA-N
MW635.88 g/mol
LogP3.70
Rot. Bonds10

About 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 58107328) has the molecular formula C34H49N7O3S and a molecular weight of 635.88 g/mol. Its IUPAC name is 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID58107328
Molecular FormulaC34H49N7O3S
Molecular Weight635.88 g/mol
Exact Mass635.36
IUPAC Name3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(C)(O)CC4)n3)CC2)c1CO
InChIInChI=1S/C34H49N7O3S/c1-25-21-26-7-5-10-36-31(26)32(27(25)23-42)40-15-6-14-39(19-20-40)29(22-30(43)35-11-18-38-12-3-4-13-38)28-24-45-33(37-28)41-16-8-34(2,44)9-17-41/h5,7,10,21,24,29,42,44H,3-4,6,8-9,11-20,22-23H2,1-2H3,(H,35,43)
InChIKeyDWSPVMWEQDBEJY-UHFFFAOYSA-N
XLogP3.70
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.88
LogP ≤ 53.70
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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 58107328) is 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1cc2cccnc2c(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(C)(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-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is DWSPVMWEQDBEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O3S/c1-25-21-26-7-5-10-36-31(26)32(27(25)23-42)40-15-6-14-39(19-20-40)29(22-30(43)35-11-18-38-12-3-4-13-38)28-24-45-33(37-28)41-16-8-34(2,44)9-17-41/h5,7,10,21,24,29,42,44H,3-4,6,8-9,11-20,22-23H2,1-2H3,(H,35,43).
What are the key properties of 3-[4-[7-(hydroxymethyl)-6-methylquinolin-8-yl]-1,4-diazepan-1-yl]-3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 635.88 g/mol, XLogP of 3.70, 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-hydroxy-4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 58107328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).