2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid

C29H34N4O6S — CID 155095353

IUPAC2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(C(=O)N2CCN(C(=O)O)C(CCC3CCCC3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H34N4O6S/c1-39-25-18-22(12-14-24(25)31-40(37,38)26-10-4-8-21-9-5-15-30-27(21)26)28(34)32-16-17-33(29(35)36)23(19-32)13-11-20-6-2-3-7-20/h4-5,8-10,12,14-15,18,20,23,31H,2-3,6-7,11,13,16-17,19H2,1H3,(H,35,36)
InChIKeyBRFVYXYXWJTLDI-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.82
Rot. Bonds8

About 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid

2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid (PubChem CID 155095353) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid
PubChem CID155095353
Molecular FormulaC29H34N4O6S
Molecular Weight566.68 g/mol
Exact Mass566.22
IUPAC Name2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid
SMILESCOc1cc(C(=O)N2CCN(C(=O)O)C(CCC3CCCC3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C29H34N4O6S/c1-39-25-18-22(12-14-24(25)31-40(37,38)26-10-4-8-21-9-5-15-30-27(21)26)28(34)32-16-17-33(29(35)36)23(19-32)13-11-20-6-2-3-7-20/h4-5,8-10,12,14-15,18,20,23,31H,2-3,6-7,11,13,16-17,19H2,1H3,(H,35,36)
InChIKeyBRFVYXYXWJTLDI-UHFFFAOYSA-N
XLogP4.82
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-[[3-(cyclopentylmethoxy)-2-pyridinyl]methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 129042909
N-[2-methoxy-4-[4-(2-phenylpropyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505028
N-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634765
N-[4-[4-[(5-cyclopentyloxolan-3-yl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 129042703
oxolan-2-ylmethyl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59635187
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504938
N-[4-[4-[(3-fluoro-2-pyridinyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67505105
oxan-4-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 134404515
N-[4-[4-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 67504817
N-[4-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methoxyphenyl]quinoline-8-sulfonamide
CID 59635197
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
oxolan-3-yl 4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634930

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid (CID 155095353) is 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid is COc1cc(C(=O)N2CCN(C(=O)O)C(CCC3CCCC3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid?
The InChIKey is BRFVYXYXWJTLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-39-25-18-22(12-14-24(25)31-40(37,38)26-10-4-8-21-9-5-15-30-27(21)26)28(34)32-16-17-33(29(35)36)23(19-32)13-11-20-6-2-3-7-20/h4-5,8-10,12,14-15,18,20,23,31H,2-3,6-7,11,13,16-17,19H2,1H3,(H,35,36).
What are the key properties of 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid?
2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid has a molecular weight of 566.68 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentylethyl)-4-[3-methoxy-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155095353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).