3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one

C32H45N7O2S — CID 46202106

IUPAC3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C32H45N7O2S/c1-23(2)25-19-24-5-3-8-34-31(24)29(20-25)37-12-4-11-36(17-18-37)28(21-30(41)38-15-9-33-10-16-38)27-22-42-32(35-27)39-13-6-26(40)7-14-39/h3,5,8,19-20,22-23,26,28,33,40H,4,6-7,9-18,21H2,1-2H3
InChIKeyXOOJKDVYFQNNEL-UHFFFAOYSA-N
MW591.83 g/mol
LogP3.85
Rot. Bonds7

About 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one

3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 46202106) has the molecular formula C32H45N7O2S and a molecular weight of 591.83 g/mol. Its IUPAC name is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID46202106
Molecular FormulaC32H45N7O2S
Molecular Weight591.83 g/mol
Exact Mass591.34
IUPAC Name3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1
InChIInChI=1S/C32H45N7O2S/c1-23(2)25-19-24-5-3-8-34-31(24)29(20-25)37-12-4-11-36(17-18-37)28(21-30(41)38-15-9-33-10-16-38)27-22-42-32(35-27)39-13-6-26(40)7-14-39/h3,5,8,19-20,22-23,26,28,33,40H,4,6-7,9-18,21H2,1-2H3
InChIKeyXOOJKDVYFQNNEL-UHFFFAOYSA-N
XLogP3.85
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one (CID 46202106) is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one is CC(C)c1cc(N2CCCN(C(CC(=O)N3CCNCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1.
What is the InChIKey of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is XOOJKDVYFQNNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O2S/c1-23(2)25-19-24-5-3-8-34-31(24)29(20-25)37-12-4-11-36(17-18-37)28(21-30(41)38-15-9-33-10-16-38)27-22-42-32(35-27)39-13-6-26(40)7-14-39/h3,5,8,19-20,22-23,26,28,33,40H,4,6-7,9-18,21H2,1-2H3.
What are the key properties of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one?
3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 591.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-1-piperazin-1-yl-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 46202106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).