[1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

C29H40N6O2 — CID 160526466

About [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone

[1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (PubChem CID 160526466) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
• PubChem CID: 160526466
• Molecular Formula: C29H40N6O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.32
• IUPAC Name: [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
• SMILES: C=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(C)cc(N4C5CCC4COC5)c3)CC2)n1
• InChI: InChI=1S/C29H40N6O2/c1-21(2)30-27-7-12-34(31-27)28(36)32-13-9-29(10-14-32)8-4-11-33(29)18-23-15-22(3)16-26(17-23)35-24-5-6-25(35)20-37-19-24/h7,12,15-17,24-25H,1,4-6,8-11,13-14,18-20H2,2-3H3,(H,30,31)
• InChIKey: VOXGFBNAJNGGJG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 65.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The IUPAC name of [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone (CID 160526466) is [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone.

What is the SMILES notation for [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The canonical SMILES for [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is C=C(C)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3cc(C)cc(N4C5CCC4COC5)c3)CC2)n1.

What is the InChIKey of [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

The InChIKey is VOXGFBNAJNGGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-21(2)30-27-7-12-34(31-27)28(36)32-13-9-29(10-14-32)8-4-11-33(29)18-23-15-22(3)16-26(17-23)35-24-5-6-25(35)20-37-19-24/h7,12,15-17,24-25H,1,4-6,8-11,13-14,18-20H2,2-3H3,(H,30,31).

What are the key properties of [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone?

[1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone has a molecular weight of 504.68 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone is sourced from PubChem (CID 160526466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).