2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one

C28H37N3O3 — CID 11634056

IUPAC2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C28H37N3O3/c1-4-23(5-2)26(32)30-17-15-28(16-18-30)29-25(19-21-9-7-6-8-10-21)27(33)31(28)20-22-11-13-24(34-3)14-12-22/h6-14,23,25,29H,4-5,15-20H2,1-3H3
InChIKeyHOFMTMUQHHZGAF-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.99
Rot. Bonds8

About 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one

2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 11634056) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID11634056
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccc(OC)cc1
InChIInChI=1S/C28H37N3O3/c1-4-23(5-2)26(32)30-17-15-28(16-18-30)29-25(19-21-9-7-6-8-10-21)27(33)31(28)20-22-11-13-24(34-3)14-12-22/h6-14,23,25,29H,4-5,15-20H2,1-3H3
InChIKeyHOFMTMUQHHZGAF-UHFFFAOYSA-N
XLogP3.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one (CID 11634056) is 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one is CCC(CC)C(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccc(OC)cc1.
What is the InChIKey of 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is HOFMTMUQHHZGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-4-23(5-2)26(32)30-17-15-28(16-18-30)29-25(19-21-9-7-6-8-10-21)27(33)31(28)20-22-11-13-24(34-3)14-12-22/h6-14,23,25,29H,4-5,15-20H2,1-3H3.
What are the key properties of 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one?
2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 463.62 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 11634056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).