3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one

C16H19ClN2O2 — CID 138977284

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCNC1=C(Cc2ccc(Cl)nc2)C(=O)OC12CCCCC2
InChIInChI=1S/C16H19ClN2O2/c1-18-14-12(9-11-5-6-13(17)19-10-11)15(20)21-16(14)7-3-2-4-8-16/h5-6,10,18H,2-4,7-9H2,1H3
InChIKeyCOYTVDDGMPIGIJ-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.01
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one

3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 138977284) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID138977284
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCNC1=C(Cc2ccc(Cl)nc2)C(=O)OC12CCCCC2
InChIInChI=1S/C16H19ClN2O2/c1-18-14-12(9-11-5-6-13(17)19-10-11)15(20)21-16(14)7-3-2-4-8-16/h5-6,10,18H,2-4,7-9H2,1H3
InChIKeyCOYTVDDGMPIGIJ-UHFFFAOYSA-N
XLogP3.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 115750745
1-[(6-chloro-3-pyridinyl)methyl]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83067632
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
N-[(6-chloro-3-pyridinyl)methyl]cyclohexanamine
CID 59828914
tert-butyl 1-[(6-chloro-3-pyridinyl)methyl]cyclobutane-1-carboxylate
CID 154883606
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,2-oxazol-3-one
CID 86191712
3-[(6-chloro-3-pyridinyl)methyl]-4-(2-fluoroethylamino)-2H-furan-5-one
CID 86684856
2-chloro-5-(thiophen-2-ylmethyl)pyridine
CID 20981421
(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95718054
5-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylidene-1,3-diazinane-4,6-dione
CID 89447707
4-[(6-chloro-3-pyridinyl)methyl-ethylamino]-5H-1,3-oxazol-2-one
CID 87081121
3-[[6-(methylamino)-3-pyridinyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 62207122

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one (CID 138977284) is 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one is CNC1=C(Cc2ccc(Cl)nc2)C(=O)OC12CCCCC2.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is COYTVDDGMPIGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-18-14-12(9-11-5-6-13(17)19-10-11)15(20)21-16(14)7-3-2-4-8-16/h5-6,10,18H,2-4,7-9H2,1H3.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one?
3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 306.79 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-4-(methylamino)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 138977284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).