(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 155839763

IUPAC(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC[C@]2(CN(Cc3ccc(OC)cc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-4-10-21-11-9-19(18(21)22)14-20(12-15(19)2)13-16-5-7-17(23-3)8-6-16;3-2(4,5)1(6)7/h4-8,15H,1,9-14H2,2-3H3;(H,6,7)/t15-,19-;/m1./s1
InChIKeyRGQLNWPEQUPWLP-AEFICSSHSA-N
MW428.45 g/mol
LogP3.18
Rot. Bonds5

About (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155839763) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155839763
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CC[C@]2(CN(Cc3ccc(OC)cc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-4-10-21-11-9-19(18(21)22)14-20(12-15(19)2)13-16-5-7-17(23-3)8-6-16;3-2(4,5)1(6)7/h4-8,15H,1,9-14H2,2-3H3;(H,6,7)/t15-,19-;/m1./s1
InChIKeyRGQLNWPEQUPWLP-AEFICSSHSA-N
XLogP3.18
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(5S,9S)-7-[(1-methylpyrazol-4-yl)methyl]-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155834091
(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155852095
N,N-dimethyl-2-[(9S)-9-methyl-1-oxo-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848487
(5S,9S)-7-(4-methoxy-2-methylbenzoyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688292
(4S,5S)-2-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazol-3-yl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;tris(2,2,2-trifluoroacetic acid)
CID 155860505
3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
CID 97471707
(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862681
N,N-dimethyl-2-[(5S,9S)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155844888
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
(3aR,8aS)-5-[(4-methoxyphenyl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124797189

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155839763) is (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CC[C@]2(CN(Cc3ccc(OC)cc3)C[C@H]2C)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is RGQLNWPEQUPWLP-AEFICSSHSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c1-4-10-21-11-9-19(18(21)22)14-20(12-15(19)2)13-16-5-7-17(23-3)8-6-16;3-2(4,5)1(6)7/h4-8,15H,1,9-14H2,2-3H3;(H,6,7)/t15-,19-;/m1./s1.
What are the key properties of (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).