3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid

C23H33F3N4O5 — CID 155837639

IUPAC3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2ccco2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4O3.C2HF3O2/c1-4-24-12-9-21(18(24)26)16-25(19(27)22(2)3)15-20(21)7-10-23(11-8-20)14-17-6-5-13-28-17;3-2(4,5)1(6)7/h5-6,13H,4,7-12,14-16H2,1-3H3;(H,6,7)
InChIKeyWZQUNFPCGSNXSI-UHFFFAOYSA-N
MW502.53 g/mol
LogP2.73
Rot. Bonds3

About 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid

3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837639) has the molecular formula C23H33F3N4O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155837639
Molecular FormulaC23H33F3N4O5
Molecular Weight502.53 g/mol
Exact Mass502.24
IUPAC Name3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2ccco2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N4O3.C2HF3O2/c1-4-24-12-9-21(18(24)26)16-25(19(27)22(2)3)15-20(21)7-10-23(11-8-20)14-17-6-5-13-28-17;3-2(4,5)1(6)7/h5-6,13H,4,7-12,14-16H2,1-3H3;(H,6,7)
InChIKeyWZQUNFPCGSNXSI-UHFFFAOYSA-N
XLogP2.73
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155837714
(5R)-3-ethyl-9-(furan-2-carbonyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360616
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
3-ethyl-N,N-dimethyl-4-oxo-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639413
(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360551
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360613
(5R)-13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360526
3-ethyl-13-N,13-N-dimethyl-4-oxo-9-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9,13-dicarboxamide
CID 131654262
3-ethyl-N,N-dimethyl-9-(oxan-4-ylmethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131639509
3-ethyl-N,N-dimethyl-4-oxo-9-(3-phenylpropanoyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 131647382
13-acetyl-3-ethyl-9-(furan-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131656140
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(2-thiophen-2-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97439992

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid (CID 155837639) is 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCC2(CN(C(=O)N(C)C)CC23CCN(Cc2ccco2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WZQUNFPCGSNXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.C2HF3O2/c1-4-24-12-9-21(18(24)26)16-25(19(27)22(2)3)15-20(21)7-10-23(11-8-20)14-17-6-5-13-28-17;3-2(4,5)1(6)7/h5-6,13H,4,7-12,14-16H2,1-3H3;(H,6,7).
What are the key properties of 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid?
3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 502.53 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).