1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione

C27H41N3O4 — CID 123417672

IUPAC1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)N(CC(=O)C2CNCC3(CCCCCCC3)C2)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C27H41N3O4/c1-3-29-23(32)26(2,21-12-8-7-9-13-21)24(33)30(25(29)34)18-22(31)20-16-27(19-28-17-20)14-10-5-4-6-11-15-27/h12,20,28H,3-11,13-19H2,1-2H3
InChIKeyYZPQDHCGVZFQAM-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.21
Rot. Bonds5

About 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione

1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 123417672) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
PubChem CID123417672
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)N(CC(=O)C2CNCC3(CCCCCCC3)C2)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C27H41N3O4/c1-3-29-23(32)26(2,21-12-8-7-9-13-21)24(33)30(25(29)34)18-22(31)20-16-27(19-28-17-20)14-10-5-4-6-11-15-27/h12,20,28H,3-11,13-19H2,1-2H3
InChIKeyYZPQDHCGVZFQAM-UHFFFAOYSA-N
XLogP4.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione (CID 123417672) is 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)N(CC(=O)C2CNCC3(CCCCCCC3)C2)C(=O)C(C)(C2=CCCCC2)C1=O.
What is the InChIKey of 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YZPQDHCGVZFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-3-29-23(32)26(2,21-12-8-7-9-13-21)24(33)30(25(29)34)18-22(31)20-16-27(19-28-17-20)14-10-5-4-6-11-15-27/h12,20,28H,3-11,13-19H2,1-2H3.
What are the key properties of 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione?
1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 471.64 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 123417672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).