azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen

C29H39N7O2S — CID 144777706

About azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen

azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen (PubChem CID 144777706) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen.

Molecular Properties

• Compound Name: azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen
• PubChem CID: 144777706
• Molecular Formula: C29H39N7O2S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen
• SMILES: C=[S@@](C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(CN4C5CCC4CNC5)ccc3c2)nc1.N.[H][H]
• InChI: InChI=1S/C29H34N6O2S.H3N.H2/c1-38(2)14-13-36-20-35-28(11-12-32-35)22-4-10-29(31-16-22)37-26-8-9-27-21(15-26)3-5-23(33-27)19-34-24-6-7-25(34)18-30-17-24;;/h3-5,8-12,15-16,24-25,30H,1,6-7,13-14,17-20H2,2H3;1H3;1H/t24?,25?,38-;;/m0../s1
• InChIKey: MCBJABANBOVTNO-OSFVHYQOSA-N
• XLogP: 4.93
• TPSA: 112.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen?

The IUPAC name of azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen (CID 144777706) is azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen.

What is the SMILES notation for azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen?

The canonical SMILES for azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen is C=[S@@](C)CCOCn1nccc1-c1ccc(Oc2ccc3nc(CN4C5CCC4CNC5)ccc3c2)nc1.N.[H][H].

What is the InChIKey of azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen?

The InChIKey is MCBJABANBOVTNO-OSFVHYQOSA-N. The full InChI is InChI=1S/C29H34N6O2S.H3N.H2/c1-38(2)14-13-36-20-35-28(11-12-32-35)22-4-10-29(31-16-22)37-26-8-9-27-21(15-26)3-5-23(33-27)19-34-24-6-7-25(34)18-30-17-24;;/h3-5,8-12,15-16,24-25,30H,1,6-7,13-14,17-20H2,2H3;1H3;1H/t24?,25?,38-;;/m0../s1.

What are the key properties of azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen?

azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen has a molecular weight of 549.75 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[[5-[6-[2-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)quinolin-6-yl]oxy-3-pyridinyl]pyrazol-1-yl]methoxy]ethyl-methyl-methylidene-λ4-sulfane;molecular hydrogen is sourced from PubChem (CID 144777706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).