formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline

C21H21N5O4S — CID 161021724

IUPACformic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
SMILESO=CO.O=S(=O)(c1cnc2ccccc2c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C20H19N5O2S.CH2O2/c26-28(27,16-12-15-4-1-2-5-17(15)23-13-16)25-14-19(24-10-8-21-9-11-24)20-18(25)6-3-7-22-20;2-1-3/h1-7,12-14,21H,8-11H2;1H,(H,2,3)
InChIKeyTYLSBYIXXSITHU-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.93
Rot. Bonds3

About formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline

formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline (PubChem CID 161021724) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline.

Molecular Properties

Compound Nameformic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
PubChem CID161021724
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Nameformic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
SMILESO=CO.O=S(=O)(c1cnc2ccccc2c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C20H19N5O2S.CH2O2/c26-28(27,16-12-15-4-1-2-5-17(15)23-13-16)25-14-19(24-10-8-21-9-11-24)20-18(25)6-3-7-22-20;2-1-3/h1-7,12-14,21H,8-11H2;1H,(H,2,3)
InChIKeyTYLSBYIXXSITHU-UHFFFAOYSA-N
XLogP1.93
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

formaldehyde;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
CID 143765626
formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 158156251
6-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192612
1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
CID 160950406
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylaniline
CID 25192744
7-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-1H-quinolin-2-one
CID 25192610
3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 157205200
formic acid;3-(6-piperazin-1-ylindazol-1-yl)sulfonylquinoline
CID 158933529
(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
CID 25192878
1-(2-fluorophenyl)sulfonyl-3-[(3S)-3-methylpiperazin-1-yl]pyrrolo[3,2-b]pyridine;formic acid
CID 159543886
formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
CID 159173181
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 25193015

Frequently Asked Questions

What is the IUPAC name of formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline?
The IUPAC name of formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline (CID 161021724) is formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline.
What is the SMILES notation for formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline?
The canonical SMILES for formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline is O=CO.O=S(=O)(c1cnc2ccccc2c1)n1cc(N2CCNCC2)c2ncccc21.
What is the InChIKey of formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline?
The InChIKey is TYLSBYIXXSITHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S.CH2O2/c26-28(27,16-12-15-4-1-2-5-17(15)23-13-16)25-14-19(24-10-8-21-9-11-24)20-18(25)6-3-7-22-20;2-1-3/h1-7,12-14,21H,8-11H2;1H,(H,2,3).
What are the key properties of formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline?
formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline has a molecular weight of 439.50 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline is sourced from PubChem (CID 161021724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).