N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

C25H28N4O3S — CID 46815982

IUPACN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3c4c(nc5ccccc35)CCC4)cc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-2-28-14-16-29(17-15-28)33(31,32)19-12-10-18(11-13-19)26-25(30)24-20-6-3-4-8-22(20)27-23-9-5-7-21(23)24/h3-4,6,8,10-13H,2,5,7,9,14-17H2,1H3,(H,26,30)
InChIKeyMIVDJBBNJVJRTJ-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.30
Rot. Bonds5

About N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (PubChem CID 46815982) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
PubChem CID46815982
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3c4c(nc5ccccc35)CCC4)cc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-2-28-14-16-29(17-15-28)33(31,32)19-12-10-18(11-13-19)26-25(30)24-20-6-3-4-8-22(20)27-23-9-5-7-21(23)24/h3-4,6,8,10-13H,2,5,7,9,14-17H2,1H3,(H,26,30)
InChIKeyMIVDJBBNJVJRTJ-UHFFFAOYSA-N
XLogP3.30
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (CID 46815982) is N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is CCN1CCN(S(=O)(=O)c2ccc(NC(=O)c3c4c(nc5ccccc35)CCC4)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
The InChIKey is MIVDJBBNJVJRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-2-28-14-16-29(17-15-28)33(31,32)19-12-10-18(11-13-19)26-25(30)24-20-6-3-4-8-22(20)27-23-9-5-7-21(23)24/h3-4,6,8,10-13H,2,5,7,9,14-17H2,1H3,(H,26,30).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 46815982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).