8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C33H40N4O4S — CID 78057576

IUPAC8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C3)C4(C)C(=O)O)n2)c1
InChIInChI=1S/C33H40N4O4S/c1-21-5-10-29(41-19-24-7-6-23(14-22(24)2)15-36-12-11-35(4)30(38)18-36)27(13-21)28-20-42-32(34-28)37-16-25-8-9-26(17-37)33(25,3)31(39)40/h5-7,10,13-14,20,25-26H,8-9,11-12,15-19H2,1-4H3,(H,39,40)
InChIKeyXBHXIHIWHKETEK-UHFFFAOYSA-N
MW588.77 g/mol
LogP5.22
Rot. Bonds8

About 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 78057576) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID78057576
Molecular FormulaC33H40N4O4S
Molecular Weight588.77 g/mol
Exact Mass588.28
IUPAC Name8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C3)C4(C)C(=O)O)n2)c1
InChIInChI=1S/C33H40N4O4S/c1-21-5-10-29(41-19-24-7-6-23(14-22(24)2)15-36-12-11-35(4)30(38)18-36)27(13-21)28-20-42-32(34-28)37-16-25-8-9-26(17-37)33(25,3)31(39)40/h5-7,10,13-14,20,25-26H,8-9,11-12,15-19H2,1-4H3,(H,39,40)
InChIKeyXBHXIHIWHKETEK-UHFFFAOYSA-N
XLogP5.22
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 78057576) is 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(CN3CCN(C)C(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C3)C4(C)C(=O)O)n2)c1.
What is the InChIKey of 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is XBHXIHIWHKETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-21-5-10-29(41-19-24-7-6-23(14-22(24)2)15-36-12-11-35(4)30(38)18-36)27(13-21)28-20-42-32(34-28)37-16-25-8-9-26(17-37)33(25,3)31(39)40/h5-7,10,13-14,20,25-26H,8-9,11-12,15-19H2,1-4H3,(H,39,40).
What are the key properties of 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 588.77 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 78057576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).