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

C28H30N8S — CID 71535264

IUPAC6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N7CCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C28H30N8S/c1-33-18-22(16-30-33)20-4-7-27-31-32-28(36(27)19-20)37-25-5-6-26-21(15-25)14-24(17-29-26)35-12-8-23(9-13-35)34-10-2-3-11-34/h4-7,14-19,23H,2-3,8-13H2,1H3
InChIKeyABVFFNSZPPCSPT-UHFFFAOYSA-N
MW510.67 g/mol
LogP4.89
Rot. Bonds5

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

6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline (PubChem CID 71535264) has the molecular formula C28H30N8S and a molecular weight of 510.67 g/mol. Its IUPAC name is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline.

Molecular Properties

Compound Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
PubChem CID71535264
Molecular FormulaC28H30N8S
Molecular Weight510.67 g/mol
Exact Mass510.23
IUPAC Name6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N7CCCC7)CC6)cc5c4)n3c2)cn1
InChIInChI=1S/C28H30N8S/c1-33-18-22(16-30-33)20-4-7-27-31-32-28(36(27)19-20)37-25-5-6-26-21(15-25)14-24(17-29-26)35-12-8-23(9-13-35)34-10-2-3-11-34/h4-7,14-19,23H,2-3,8-13H2,1H3
InChIKeyABVFFNSZPPCSPT-UHFFFAOYSA-N
XLogP4.89
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
The IUPAC name of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline (CID 71535264) is 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline.
What is the SMILES notation for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
The canonical SMILES for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline is Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCC(N7CCCC7)CC6)cc5c4)n3c2)cn1.
What is the InChIKey of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
The InChIKey is ABVFFNSZPPCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8S/c1-33-18-22(16-30-33)20-4-7-27-31-32-28(36(27)19-20)37-25-5-6-26-21(15-25)14-24(17-29-26)35-12-8-23(9-13-35)34-10-2-3-11-34/h4-7,14-19,23H,2-3,8-13H2,1H3.
What are the key properties of 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline?
6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline has a molecular weight of 510.67 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline is sourced from PubChem (CID 71535264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).