5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline

C21H19N5O2 — CID 133300760

IUPAC5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline
SMILESO=[N+]([O-])c1c(N2CCC(c3c[nH]c4ncccc34)CC2)ccc2ncccc12
InChIInChI=1S/C21H19N5O2/c27-26(28)20-16-4-2-9-22-18(16)5-6-19(20)25-11-7-14(8-12-25)17-13-24-21-15(17)3-1-10-23-21/h1-6,9-10,13-14H,7-8,11-12H2,(H,23,24)
InChIKeyGGKLYCPZPCEQCC-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.40
Rot. Bonds3

About 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline

5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline (PubChem CID 133300760) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline.

Molecular Properties

Compound Name5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline
PubChem CID133300760
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline
SMILESO=[N+]([O-])c1c(N2CCC(c3c[nH]c4ncccc34)CC2)ccc2ncccc12
InChIInChI=1S/C21H19N5O2/c27-26(28)20-16-4-2-9-22-18(16)5-6-19(20)25-11-7-14(8-12-25)17-13-24-21-15(17)3-1-10-23-21/h1-6,9-10,13-14H,7-8,11-12H2,(H,23,24)
InChIKeyGGKLYCPZPCEQCC-UHFFFAOYSA-N
XLogP4.40
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline?
The IUPAC name of 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline (CID 133300760) is 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline.
What is the SMILES notation for 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline?
The canonical SMILES for 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline is O=[N+]([O-])c1c(N2CCC(c3c[nH]c4ncccc34)CC2)ccc2ncccc12.
What is the InChIKey of 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline?
The InChIKey is GGKLYCPZPCEQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c27-26(28)20-16-4-2-9-22-18(16)5-6-19(20)25-11-7-14(8-12-25)17-13-24-21-15(17)3-1-10-23-21/h1-6,9-10,13-14H,7-8,11-12H2,(H,23,24).
What are the key properties of 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline?
5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline has a molecular weight of 373.42 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]quinoline is sourced from PubChem (CID 133300760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).