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

C23H33N3O3 — CID 131649897

IUPAC9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(CC(C)C)CC32CCNC2=O)cc1
InChIInChI=1S/C23H33N3O3/c1-17(2)14-25-15-22(23(16-25)8-11-24-21(23)28)9-12-26(13-10-22)20(27)18-4-6-19(29-3)7-5-18/h4-7,17H,8-16H2,1-3H3,(H,24,28)
InChIKeyKPXFCXODKDGODT-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.40
Rot. Bonds4

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

9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131649897) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131649897
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CN(CC(C)C)CC32CCNC2=O)cc1
InChIInChI=1S/C23H33N3O3/c1-17(2)14-25-15-22(23(16-25)8-11-24-21(23)28)9-12-26(13-10-22)20(27)18-4-6-19(29-3)7-5-18/h4-7,17H,8-16H2,1-3H3,(H,24,28)
InChIKeyKPXFCXODKDGODT-UHFFFAOYSA-N
XLogP2.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-13-acetyl-9-(4-methoxybenzoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439565
(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439870
(5S)-3-ethyl-N-(4-methoxyphenyl)-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439896
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
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
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-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644458
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131649897) is 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is COc1ccc(C(=O)N2CCC3(CC2)CN(CC(C)C)CC32CCNC2=O)cc1.
What is the InChIKey of 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is KPXFCXODKDGODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-17(2)14-25-15-22(23(16-25)8-11-24-21(23)28)9-12-26(13-10-22)20(27)18-4-6-19(29-3)7-5-18/h4-7,17H,8-16H2,1-3H3,(H,24,28).
What are the key properties of 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 399.54 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxybenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131649897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).