3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

C24H24N8S — CID 71534669

IUPAC3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCNCC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H24N8S/c1-30-15-19(13-27-30)17-3-6-23-28-29-24(32(23)16-17)33-21-4-5-22-18(12-21)11-20(14-26-22)31-9-2-7-25-8-10-31/h3-6,11-16,25H,2,7-10H2,1H3
InChIKeyKCSVVCQNVWNDNF-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.63
Rot. Bonds4

About 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline

3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (PubChem CID 71534669) has the molecular formula C24H24N8S and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
PubChem CID71534669
Molecular FormulaC24H24N8S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCNCC6)cc5c4)n3c2)cn1
InChIInChI=1S/C24H24N8S/c1-30-15-19(13-27-30)17-3-6-23-28-29-24(32(23)16-17)33-21-4-5-22-18(12-21)11-20(14-26-22)31-9-2-7-25-8-10-31/h3-6,11-16,25H,2,7-10H2,1H3
InChIKeyKCSVVCQNVWNDNF-UHFFFAOYSA-N
XLogP3.63
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The IUPAC name of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline (CID 71534669) is 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCCNCC6)cc5c4)n3c2)cn1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
The InChIKey is KCSVVCQNVWNDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8S/c1-30-15-19(13-27-30)17-3-6-23-28-29-24(32(23)16-17)33-21-4-5-22-18(12-21)11-20(14-26-22)31-9-2-7-25-8-10-31/h3-6,11-16,25H,2,7-10H2,1H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline?
3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline has a molecular weight of 456.58 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 71534669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).