13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C17H27N3O4 — CID 131640247

IUPAC13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOCC(=O)N1CCC2(CC1)CN(C(C)=O)CC21CCN(C)C1=O
InChIInChI=1S/C17H27N3O4/c1-13(21)20-11-16(17(12-20)6-7-18(2)15(17)23)4-8-19(9-5-16)14(22)10-24-3/h4-12H2,1-3H3
InChIKeyZBNRAJJTRIXHHJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP-0.05
Rot. Bonds2

About 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131640247) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131640247
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOCC(=O)N1CCC2(CC1)CN(C(C)=O)CC21CCN(C)C1=O
InChIInChI=1S/C17H27N3O4/c1-13(21)20-11-16(17(12-20)6-7-18(2)15(17)23)4-8-19(9-5-16)14(22)10-24-3/h4-12H2,1-3H3
InChIKeyZBNRAJJTRIXHHJ-UHFFFAOYSA-N
XLogP-0.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077063
13-acetyl-9-(furan-2-carbonyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644960
13-acetyl-N-(3-methoxyphenyl)-3-methyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131644903
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155829333
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
3-methyl-13-(2-methylpropyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155877552
6-(2-methoxyacetyl)-6-azaspiro[3.4]octan-2-one
CID 139295195
9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079144
13-acetyl-3-ethyl-9-(furan-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131656140
N,N,3-trimethyl-4-oxo-9-(4-propylbenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 134079159
13-acetyl-3-ethyl-9-(thiadiazole-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131687553
13-(2-methoxyethyl)-3-methyl-9-(3-methylthiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155836000

Frequently Asked Questions

What is the IUPAC name of 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131640247) is 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is COCC(=O)N1CCC2(CC1)CN(C(C)=O)CC21CCN(C)C1=O.
What is the InChIKey of 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is ZBNRAJJTRIXHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-13(21)20-11-16(17(12-20)6-7-18(2)15(17)23)4-8-19(9-5-16)14(22)10-24-3/h4-12H2,1-3H3.
What are the key properties of 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 337.42 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-acetyl-9-(2-methoxyacetyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131640247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).