1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol

C21H21N7O2S — CID 136641571

IUPAC1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol
SMILESC/C(=N/O)c1ccc2nnc(Sc3ccc4ncc(N5CCC(O)CC5)cc4c3)n2n1
InChIInChI=1S/C21H21N7O2S/c1-13(26-30)18-4-5-20-23-24-21(28(20)25-18)31-17-2-3-19-14(11-17)10-15(12-22-19)27-8-6-16(29)7-9-27/h2-5,10-12,16,29-30H,6-9H2,1H3/b26-13-
InChIKeyIUGUKPWVWVXIDN-ZMFRSBBQSA-N
MW435.51 g/mol
LogP2.98
Rot. Bonds4

About 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol

1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol (PubChem CID 136641571) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol
PubChem CID136641571
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol
SMILESC/C(=N/O)c1ccc2nnc(Sc3ccc4ncc(N5CCC(O)CC5)cc4c3)n2n1
InChIInChI=1S/C21H21N7O2S/c1-13(26-30)18-4-5-20-23-24-21(28(20)25-18)31-17-2-3-19-14(11-17)10-15(12-22-19)27-8-6-16(29)7-9-27/h2-5,10-12,16,29-30H,6-9H2,1H3/b26-13-
InChIKeyIUGUKPWVWVXIDN-ZMFRSBBQSA-N
XLogP2.98
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol?
The IUPAC name of 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol (CID 136641571) is 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol is C/C(=N/O)c1ccc2nnc(Sc3ccc4ncc(N5CCC(O)CC5)cc4c3)n2n1.
What is the InChIKey of 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol?
The InChIKey is IUGUKPWVWVXIDN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-13(26-30)18-4-5-20-23-24-21(28(20)25-18)31-17-2-3-19-14(11-17)10-15(12-22-19)27-8-6-16(29)7-9-27/h2-5,10-12,16,29-30H,6-9H2,1H3/b26-13-.
What are the key properties of 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol?
1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol has a molecular weight of 435.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]quinolin-3-yl]piperidin-4-ol is sourced from PubChem (CID 136641571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).