N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium

C39H42ClN10O5+ — CID 123611089

About N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium

N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium (PubChem CID 123611089) has the molecular formula C39H42ClN10O5+ and a molecular weight of 766.28 g/mol. Its IUPAC name is N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium.

Molecular Properties

• Compound Name: N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium
• PubChem CID: 123611089
• Molecular Formula: C39H42ClN10O5+
• Molecular Weight: 766.28 g/mol
• Exact Mass: 765.30
• IUPAC Name: N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium
• SMILES: CC(C)Cn1cc(-c2n[nH]c3cc(C#[N+]C4CC(Oc5nc(Cl)cc6c5C(c5ccnc(N7CCOCC7)c5)=N6)CCO4)nc(OC4CCOCC4)c23)cn1
• InChI: InChI=1S/C39H41ClN10O5/c1-23(2)21-50-22-25(19-43-50)37-35-30(47-48-37)16-26(44-38(35)54-27-4-10-51-11-5-27)20-42-33-17-28(6-12-53-33)55-39-34-29(18-31(40)46-39)45-36(34)24-3-7-41-32(15-24)49-8-13-52-14-9-49/h3,7,15-16,18-19,22-23,27-28,33H,4-6,8-14,17,21H2,1-2H3/p+1
• InChIKey: XQARIJBKJAZHJV-UHFFFAOYSA-O
• XLogP: 6.06
• TPSA: 151.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.28
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium?

The IUPAC name of N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium (CID 123611089) is N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium.

What is the SMILES notation for N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium?

The canonical SMILES for N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium is CC(C)Cn1cc(-c2n[nH]c3cc(C#[N+]C4CC(Oc5nc(Cl)cc6c5C(c5ccnc(N7CCOCC7)c5)=N6)CCO4)nc(OC4CCOCC4)c23)cn1.

What is the InChIKey of N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium?

The InChIKey is XQARIJBKJAZHJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H41ClN10O5/c1-23(2)21-50-22-25(19-43-50)37-35-30(47-48-37)16-26(44-38(35)54-27-4-10-51-11-5-27)20-42-33-17-28(6-12-53-33)55-39-34-29(18-31(40)46-39)45-36(34)24-3-7-41-32(15-24)49-8-13-52-14-9-49/h3,7,15-16,18-19,22-23,27-28,33H,4-6,8-14,17,21H2,1-2H3/p+1.

What are the key properties of N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium?

N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium has a molecular weight of 766.28 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-chloro-8-(2-morpholin-4-yl-4-pyridinyl)-3,7-diazabicyclo[4.2.0]octa-1,3,5,7-tetraen-2-yl]oxy]oxan-2-yl]-3-[1-(2-methylpropyl)pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridine-6-carbonitrilium is sourced from PubChem (CID 123611089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).