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

C23H32F3N3O5S — CID 155836000

IUPAC13-(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
SMILESCOCCN1CC2(CCN(C(=O)c3sccc3C)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O3S.C2HF3O2/c1-16-4-13-28-17(16)18(25)24-9-5-20(6-10-24)14-23(11-12-27-3)15-21(20)7-8-22(2)19(21)26;3-2(4,5)1(6)7/h4,13H,5-12,14-15H2,1-3H3;(H,6,7)
InChIKeyAXNNAJPMLZVMNR-UHFFFAOYSA-N
MW519.59 g/mol
LogP2.72
Rot. Bonds4

About 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

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 (PubChem CID 155836000) has the molecular formula C23H32F3N3O5S and a molecular weight of 519.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID155836000
Molecular FormulaC23H32F3N3O5S
Molecular Weight519.59 g/mol
Exact Mass519.20
IUPAC Name13-(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
SMILESCOCCN1CC2(CCN(C(=O)c3sccc3C)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H31N3O3S.C2HF3O2/c1-16-4-13-28-17(16)18(25)24-9-5-20(6-10-24)14-23(11-12-27-3)15-21(20)7-8-22(2)19(21)26;3-2(4,5)1(6)7/h4,13H,5-12,14-15H2,1-3H3;(H,6,7)
InChIKeyAXNNAJPMLZVMNR-UHFFFAOYSA-N
XLogP2.72
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-(3-fluorobenzoyl)-13-(2-methoxyethyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079144
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
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528
9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079170
9-(3,5-dimethylbenzoyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835909
(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439916
1-(cyclopropylmethyl)-4-methyl-9-(3-methylthiophene-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495934
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825876
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
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
(5R)-3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1CC2(CCN(C(=O)c3sccc3C)CC2)C2(CCN(C)C2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AXNNAJPMLZVMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S.C2HF3O2/c1-16-4-13-28-17(16)18(25)24-9-5-20(6-10-24)14-23(11-12-27-3)15-21(20)7-8-22(2)19(21)26;3-2(4,5)1(6)7/h4,13H,5-12,14-15H2,1-3H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 519.59 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155836000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).