(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H28F3N3O5 — CID 155829364

IUPAC(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(C(=O)c2cccnc2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3.C2HF3O2/c1-3-16-19(9-7-17(23)22(19)12-13-25-2)8-5-11-21(16)18(24)15-6-4-10-20-14-15;3-2(4,5)1(6)7/h4,6,10,14,16H,3,5,7-9,11-13H2,1-2H3;(H,6,7)/t16-,19-;/m0./s1
InChIKeyDFNAXIVKGYXNQK-QSVLQNJRSA-N
MW459.47 g/mol
LogP2.74
Rot. Bonds5

About (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155829364) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155829364
Molecular FormulaC21H28F3N3O5
Molecular Weight459.47 g/mol
Exact Mass459.20
IUPAC Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(C(=O)c2cccnc2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O3.C2HF3O2/c1-3-16-19(9-7-17(23)22(19)12-13-25-2)8-5-11-21(16)18(24)15-6-4-10-20-14-15;3-2(4,5)1(6)7/h4,6,10,14,16H,3,5,7-9,11-13H2,1-2H3;(H,6,7)/t16-,19-;/m0./s1
InChIKeyDFNAXIVKGYXNQK-QSVLQNJRSA-N
XLogP2.74
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10S)-10-ethyl-1-methyl-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155837081
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophene-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375583
(5R,10R)-10-ethyl-1-(2-methoxyethyl)-9-(1-methylpyrrole-2-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 124818428
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023277
9-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742380
(5S,10S)-10-ethyl-1-methyl-9-(pyrazine-2-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375565
9-(3-methoxypropanoyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155841882
(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845554
[7-(cyclopropylmethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 171692392
(5S,10R)-10-ethyl-9-methyl-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97369146
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
1-ethyl-8-(pyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493701

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155829364) is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(C(=O)c2cccnc2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DFNAXIVKGYXNQK-QSVLQNJRSA-N. The full InChI is InChI=1S/C19H27N3O3.C2HF3O2/c1-3-16-19(9-7-17(23)22(19)12-13-25-2)8-5-11-21(16)18(24)15-6-4-10-20-14-15;3-2(4,5)1(6)7/h4,6,10,14,16H,3,5,7-9,11-13H2,1-2H3;(H,6,7)/t16-,19-;/m0./s1.
What are the key properties of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).