7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

C29H30N2O6 — CID 3852542

About 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 3852542) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
• PubChem CID: 3852542
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
• SMILES: CC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)COc4ccc5c(C)cc(=O)oc5c4)C3)CC2)cc1
• InChI: InChI=1S/C29H30N2O6/c1-19-15-27(34)37-25-16-23(7-8-24(19)25)36-17-26(33)31-14-11-29(18-31)9-12-30(13-10-29)28(35)22-5-3-21(4-6-22)20(2)32/h3-8,15-16H,9-14,17-18H2,1-2H3
• InChIKey: BTXGCOVLNDLMGB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 97.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?

The IUPAC name of 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 3852542) is 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one.

What is the SMILES notation for 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?

The canonical SMILES for 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is CC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)COc4ccc5c(C)cc(=O)oc5c4)C3)CC2)cc1.

What is the InChIKey of 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?

The InChIKey is BTXGCOVLNDLMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-19-15-27(34)37-25-16-23(7-8-24(19)25)36-17-26(33)31-14-11-29(18-31)9-12-30(13-10-29)28(35)22-5-3-21(4-6-22)20(2)32/h3-8,15-16H,9-14,17-18H2,1-2H3.

What are the key properties of 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one?

7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 502.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 3852542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).