(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

C17H20ClN3O2 — CID 131688273

IUPAC(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3cccc(Cl)n3)C[C@H]2C)C1=O
InChIInChI=1S/C17H20ClN3O2/c1-3-8-20-9-7-17(16(20)23)11-21(10-12(17)2)15(22)13-5-4-6-14(18)19-13/h3-6,12H,1,7-11H2,2H3/t12-,17-/m1/s1
InChIKeyMPHOFFHDNKWUGY-SJKOYZFVSA-N
MW333.82 g/mol
LogP2.23
Rot. Bonds3

About (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131688273) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131688273
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3cccc(Cl)n3)C[C@H]2C)C1=O
InChIInChI=1S/C17H20ClN3O2/c1-3-8-20-9-7-17(16(20)23)11-21(10-12(17)2)15(22)13-5-4-6-14(18)19-13/h3-6,12H,1,7-11H2,2H3/t12-,17-/m1/s1
InChIKeyMPHOFFHDNKWUGY-SJKOYZFVSA-N
XLogP2.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471715
(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)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 131689971
(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-(3,3-difluorocyclobutanecarbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688271
(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)-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)-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-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839763
3-[[(5S,9S)-9-methyl-1-oxo-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]benzonitrile
CID 97471707
7-(5-methylthiophene-2-carbonyl)-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131672750

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (CID 131688273) is (5S,9S)-7-(6-chloropyridine-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-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is C=CCN1CC[C@]2(CN(C(=O)c3cccc(Cl)n3)C[C@H]2C)C1=O.
What is the InChIKey of (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is MPHOFFHDNKWUGY-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-3-8-20-9-7-17(16(20)23)11-21(10-12(17)2)15(22)13-5-4-6-14(18)19-13/h3-6,12H,1,7-11H2,2H3/t12-,17-/m1/s1.
What are the key properties of (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 333.82 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131688273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).