5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one

C25H28N2O4 — CID 3862040

IUPAC5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2C4CC5C(C4=O)C52)C3)cc1
InChIInChI=1S/C25H28N2O4/c1-14(28)15-2-4-16(5-3-15)23(30)26-9-6-25(7-10-26)8-11-27(13-25)24(31)21-18-12-17-19(21)20(17)22(18)29/h2-5,17-21H,6-13H2,1H3
InChIKeyVYWNUYPFHFPORM-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.42
Rot. Bonds3

About 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one

5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one (PubChem CID 3862040) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one.

Molecular Properties

Compound Name5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one
PubChem CID3862040
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2C4CC5C(C4=O)C52)C3)cc1
InChIInChI=1S/C25H28N2O4/c1-14(28)15-2-4-16(5-3-15)23(30)26-9-6-25(7-10-26)8-11-27(13-25)24(31)21-18-12-17-19(21)20(17)22(18)29/h2-5,17-21H,6-13H2,1H3
InChIKeyVYWNUYPFHFPORM-UHFFFAOYSA-N
XLogP2.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one?
The IUPAC name of 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one (CID 3862040) is 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one.
What is the SMILES notation for 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one?
The canonical SMILES for 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one is CC(=O)c1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)C2C4CC5C(C4=O)C52)C3)cc1.
What is the InChIKey of 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one?
The InChIKey is VYWNUYPFHFPORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-14(28)15-2-4-16(5-3-15)23(30)26-9-6-25(7-10-26)8-11-27(13-25)24(31)21-18-12-17-19(21)20(17)22(18)29/h2-5,17-21H,6-13H2,1H3.
What are the key properties of 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one?
5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one has a molecular weight of 420.51 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-acetylbenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]tricyclo[2.2.1.02,6]heptan-3-one is sourced from PubChem (CID 3862040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).