8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

C22H22ClN5O2 — CID 127046541

About 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 127046541) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 127046541
• Molecular Formula: C22H22ClN5O2
• Molecular Weight: 423.90 g/mol
• Exact Mass: 423.15
• IUPAC Name: 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
• SMILES: Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)COC(=O)N4)cc2)cn1
• InChI: InChI=1S/C22H22ClN5O2/c1-27-13-17(10-25-27)15-2-4-16(5-3-15)18-11-24-12-19(23)20(18)28-8-6-22(7-9-28)14-30-21(29)26-22/h2-5,10-13H,6-9,14H2,1H3,(H,26,29)
• InChIKey: KQBZMDCNLVOJPZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.90
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (CID 127046541) is 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)COC(=O)N4)cc2)cn1.

What is the InChIKey of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

The InChIKey is KQBZMDCNLVOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-27-13-17(10-25-27)15-2-4-16(5-3-15)18-11-24-12-19(23)20(18)28-8-6-22(7-9-28)14-30-21(29)26-22/h2-5,10-13H,6-9,14H2,1H3,(H,26,29).

What are the key properties of 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?

8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 423.90 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 127046541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).