(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

C17H21N3O2 — CID 97471715

IUPAC(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O
InChIInChI=1S/C17H21N3O2/c1-3-8-19-9-6-17(16(19)22)12-20(11-13(17)2)15(21)14-5-4-7-18-10-14/h3-5,7,10,13H,1,6,8-9,11-12H2,2H3/t13-,17-/m1/s1
InChIKeyAQLDEUZBTHRTMV-CXAGYDPISA-N
MW299.37 g/mol
LogP1.58
Rot. Bonds3

About (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97471715) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97471715
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O
InChIInChI=1S/C17H21N3O2/c1-3-8-19-9-6-17(16(19)22)12-20(11-13(17)2)15(21)14-5-4-7-18-10-14/h3-5,7,10,13H,1,6,8-9,11-12H2,2H3/t13-,17-/m1/s1
InChIKeyAQLDEUZBTHRTMV-CXAGYDPISA-N
XLogP1.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(5S,9S)-7-(3-methoxypyridine-4-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688267
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688273
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392323
(5S,9S)-2,9-dimethyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155847909
(5S,9S)-7-(3,3-difluorocyclobutanecarbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688271
(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-(4-methoxy-2-methylbenzoyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688292
(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131688296
(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688253
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124893271
(5S,9S)-7-(6-ethylpyridine-3-carbonyl)-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131687891

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97471715) is (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is C=CCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O.
What is the InChIKey of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is AQLDEUZBTHRTMV-CXAGYDPISA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-8-19-9-6-17(16(19)22)12-20(11-13(17)2)15(21)14-5-4-7-18-10-14/h3-5,7,10,13H,1,6,8-9,11-12H2,2H3/t13-,17-/m1/s1.
What are the key properties of (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 299.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97471715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).