[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate

C36H50N4O4S — CID 123326608

IUPAC[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCCc1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)cc2c1C(C)(CC)CC(=O)N2COC(=O)C(N)C(C)C
InChIInChI=1S/C36H50N4O4S/c1-6-26-21-27(22-30-33(26)36(5,7-2)23-32(41)40(30)24-44-35(42)34(37)25(3)4)43-19-9-8-14-38-15-17-39(18-16-38)29-11-10-12-31-28(29)13-20-45-31/h10-13,20-22,25,34H,6-9,14-19,23-24,37H2,1-5H3
InChIKeyZWBTYYOKCVFYRD-UHFFFAOYSA-N
MW634.89 g/mol
LogP6.33
Rot. Bonds13

About [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate

[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate (PubChem CID 123326608) has the molecular formula C36H50N4O4S and a molecular weight of 634.89 g/mol. Its IUPAC name is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate
PubChem CID123326608
Molecular FormulaC36H50N4O4S
Molecular Weight634.89 g/mol
Exact Mass634.36
IUPAC Name[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate
SMILESCCc1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)cc2c1C(C)(CC)CC(=O)N2COC(=O)C(N)C(C)C
InChIInChI=1S/C36H50N4O4S/c1-6-26-21-27(22-30-33(26)36(5,7-2)23-32(41)40(30)24-44-35(42)34(37)25(3)4)43-19-9-8-14-38-15-17-39(18-16-38)29-11-10-12-31-28(29)13-20-45-31/h10-13,20-22,25,34H,6-9,14-19,23-24,37H2,1-5H3
InChIKeyZWBTYYOKCVFYRD-UHFFFAOYSA-N
XLogP6.33
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate (CID 123326608) is [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate is CCc1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)cc2c1C(C)(CC)CC(=O)N2COC(=O)C(N)C(C)C.
What is the InChIKey of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate?
The InChIKey is ZWBTYYOKCVFYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O4S/c1-6-26-21-27(22-30-33(26)36(5,7-2)23-32(41)40(30)24-44-35(42)34(37)25(3)4)43-19-9-8-14-38-15-17-39(18-16-38)29-11-10-12-31-28(29)13-20-45-31/h10-13,20-22,25,34H,6-9,14-19,23-24,37H2,1-5H3.
What are the key properties of [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate?
[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate has a molecular weight of 634.89 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4,5-diethyl-4-methyl-2-oxo-3H-quinolin-1-yl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 123326608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).