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

C17H22N4O3 — CID 131688328

IUPAC(5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3ncc(OC)cn3)C[C@H]2C)C1=O
InChIInChI=1S/C17H22N4O3/c1-4-6-20-7-5-17(16(20)23)11-21(10-12(17)2)15(22)14-18-8-13(24-3)9-19-14/h4,8-9,12H,1,5-7,10-11H2,2-3H3/t12-,17-/m1/s1
InChIKeyLVWKJRYTALFOIK-SJKOYZFVSA-N
MW330.39 g/mol
LogP0.98
Rot. Bonds4

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

(5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131688328) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131688328
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3ncc(OC)cn3)C[C@H]2C)C1=O
InChIInChI=1S/C17H22N4O3/c1-4-6-20-7-5-17(16(20)23)11-21(10-12(17)2)15(22)14-18-8-13(24-3)9-19-14/h4,8-9,12H,1,5-7,10-11H2,2-3H3/t12-,17-/m1/s1
InChIKeyLVWKJRYTALFOIK-SJKOYZFVSA-N
XLogP0.98
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[1-(5-Methoxy-2-pyrimidinyl)-4-piperidinyl]ethyl}-2-pyrrolidinone
CID 70785231
(3aS*,6aS*)-2-(N,N-dimethylglycyl)-5-(5-methoxy-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72889134
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471692
N,N-dimethyl-2-[(5R,9R)-9-methyl-7-(5-methylpyrimidin-2-yl)-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]acetamide
CID 97471739
N,N-dimethyl-2-[(5R,9R)-9-methyl-1-oxo-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-2-yl]acetamide
CID 124804609
(5R,9R)-2-(2-methoxyethyl)-9-methyl-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124913278
(5-Methoxypyrimidin-2-yl)-[7-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 131683860
(5-Methoxypyrimidin-2-yl)-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 131683910
2-(Cyclobutylmethyl)-8-(5-methoxypyrimidine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131684723
2-(2-Methoxyethyl)-9-(5-methoxypyrimidine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131684761
N-[6-(5-methoxypyrimidine-2-carbonyl)-6-azaspiro[3.4]octan-2-yl]cyclopropanecarboxamide
CID 131686364
(5S,9S)-2-(2-methoxyethyl)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688186

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (CID 131688328) is (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is C=CCN1CC[C@]2(CN(C(=O)c3ncc(OC)cn3)C[C@H]2C)C1=O.
What is the InChIKey of (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is LVWKJRYTALFOIK-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-4-6-20-7-5-17(16(20)23)11-21(10-12(17)2)15(22)14-18-8-13(24-3)9-19-14/h4,8-9,12H,1,5-7,10-11H2,2-3H3/t12-,17-/m1/s1.
What are the key properties of (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 330.39 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131688328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).