[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

C26H35ClN6O2 — CID 157274084

About [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (PubChem CID 157274084) has the molecular formula C26H35ClN6O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
• PubChem CID: 157274084
• Molecular Formula: C26H35ClN6O2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.25
• IUPAC Name: [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
• SMILES: C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCC4(CCOCC4)C3)CC2)n1
• InChI: InChI=1S/C26H35ClN6O2/c1-20(2)28-24-5-9-33(29-24)25(34)31-13-11-30(12-14-31)18-21-3-4-22(27)17-23(21)32-10-6-26(19-32)7-15-35-16-8-26/h3-5,9,17H,1,6-8,10-16,18-19H2,2H3,(H,28,29)
• InChIKey: HVSCXAZKBAUQGZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The IUPAC name of [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (CID 157274084) is [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.

What is the SMILES notation for [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The canonical SMILES for [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is C=C(C)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCC4(CCOCC4)C3)CC2)n1.

What is the InChIKey of [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The InChIKey is HVSCXAZKBAUQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O2/c1-20(2)28-24-5-9-33(29-24)25(34)31-13-11-30(12-14-31)18-21-3-4-22(27)17-23(21)32-10-6-26(19-32)7-15-35-16-8-26/h3-5,9,17H,1,6-8,10-16,18-19H2,2H3,(H,28,29).

What are the key properties of [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone has a molecular weight of 499.06 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 157274084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).