cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid

C32H39FN4O3S — CID 175952981

About cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid

cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid (PubChem CID 175952981) has the molecular formula C32H39FN4O3S and a molecular weight of 578.75 g/mol. Its IUPAC name is cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid
• PubChem CID: 175952981
• Molecular Formula: C32H39FN4O3S
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.27
• IUPAC Name: cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid
• SMILES: O=C(O)N(CC1CCCCC1)CN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
• InChI: InChI=1S/C32H39FN4O3S/c33-26-19-29(27-11-17-41-30(27)20-26)35-15-13-34(14-16-35)12-10-23-6-7-25-8-9-31(38)37(28(25)18-23)22-36(32(39)40)21-24-4-2-1-3-5-24/h6-7,11,17-20,24H,1-5,8-10,12-16,21-22H2,(H,39,40)
• InChIKey: NUHLPHRVDBCUMV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid?

The IUPAC name of cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid (CID 175952981) is cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid.

What is the SMILES notation for cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid?

The canonical SMILES for cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid is O=C(O)N(CC1CCCCC1)CN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21.

What is the InChIKey of cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid?

The InChIKey is NUHLPHRVDBCUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O3S/c33-26-19-29(27-11-17-41-30(27)20-26)35-15-13-34(14-16-35)12-10-23-6-7-25-8-9-31(38)37(28(25)18-23)22-36(32(39)40)21-24-4-2-1-3-5-24/h6-7,11,17-20,24H,1-5,8-10,12-16,21-22H2,(H,39,40).

What are the key properties of cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid?

cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid has a molecular weight of 578.75 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl-[[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl]carbamic acid is sourced from PubChem (CID 175952981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).