2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

C26H33N3O5S — CID 5308235

IUPAC2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2
InChIInChI=1S/C26H33N3O5S/c30-25(27-18-6-4-5-7-18)17-12-14-29(15-13-17)35(33,34)19-10-11-23-21(16-19)24(26(31)32)20-8-2-1-3-9-22(20)28-23/h10-11,16-18H,1-9,12-15H2,(H,27,30)(H,31,32)
InChIKeyCINQPMBSFXLPAG-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.66
Rot. Bonds5

About 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid (PubChem CID 5308235) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid.

Molecular Properties

Compound Name2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
PubChem CID5308235
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2
InChIInChI=1S/C26H33N3O5S/c30-25(27-18-6-4-5-7-18)17-12-14-29(15-13-17)35(33,34)19-10-11-23-21(16-19)24(26(31)32)20-8-2-1-3-9-22(20)28-23/h10-11,16-18H,1-9,12-15H2,(H,27,30)(H,31,32)
InChIKeyCINQPMBSFXLPAG-UHFFFAOYSA-N
XLogP3.66
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
The IUPAC name of 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid (CID 5308235) is 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid.
What is the SMILES notation for 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
The canonical SMILES for 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid is O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2.
What is the InChIKey of 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
The InChIKey is CINQPMBSFXLPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c30-25(27-18-6-4-5-7-18)17-12-14-29(15-13-17)35(33,34)19-10-11-23-21(16-19)24(26(31)32)20-8-2-1-3-9-22(20)28-23/h10-11,16-18H,1-9,12-15H2,(H,27,30)(H,31,32).
What are the key properties of 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?
2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid has a molecular weight of 499.63 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid is sourced from PubChem (CID 5308235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).