3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C25H37N3O2 — CID 131644458

IUPAC3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(CC(C)C)CC23CCN(C(=O)c2cccc(C)c2)CC3)C1=O
InChIInChI=1S/C25H37N3O2/c1-5-27-14-11-25(23(27)30)18-26(16-19(2)3)17-24(25)9-12-28(13-10-24)22(29)21-8-6-7-20(4)15-21/h6-8,15,19H,5,9-14,16-18H2,1-4H3
InChIKeyGNBZIARQVCCLHJ-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.43
Rot. Bonds4

About 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131644458) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131644458
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(CC(C)C)CC23CCN(C(=O)c2cccc(C)c2)CC3)C1=O
InChIInChI=1S/C25H37N3O2/c1-5-27-14-11-25(23(27)30)18-26(16-19(2)3)17-24(25)9-12-28(13-10-24)22(29)21-8-6-7-20(4)15-21/h6-8,15,19H,5,9-14,16-18H2,1-4H3
InChIKeyGNBZIARQVCCLHJ-UHFFFAOYSA-N
XLogP3.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439870
9-(1,3-benzodioxole-5-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079165
3-ethyl-9-(4-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155842372
3-ethyl-9-(2-methylfuran-3-carbonyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079163
9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-ethyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131652936
(5S)-3-ethyl-13-(2-methylpropyl)-9-(2-phenoxyacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439884
9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079170
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439896
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131644458) is 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CCC2(CN(CC(C)C)CC23CCN(C(=O)c2cccc(C)c2)CC3)C1=O.
What is the InChIKey of 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is GNBZIARQVCCLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-5-27-14-11-25(23(27)30)18-26(16-19(2)3)17-24(25)9-12-28(13-10-24)22(29)21-8-6-7-20(4)15-21/h6-8,15,19H,5,9-14,16-18H2,1-4H3.
What are the key properties of 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 411.59 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131644458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).