[(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone

C18H27N3O2 — CID 124801594

IUPAC[(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CC[C@@]3(CCC[C@@H](CN(C)C)O3)C2)c1
InChIInChI=1S/C18H27N3O2/c1-14-9-15(11-19-10-14)17(22)21-8-7-18(13-21)6-4-5-16(23-18)12-20(2)3/h9-11,16H,4-8,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyBZJSHTBRHACHQV-WMZOPIPTSA-N
MW317.43 g/mol
LogP2.11
Rot. Bonds3

About [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone

[(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 124801594) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID124801594
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name[(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CC[C@@]3(CCC[C@@H](CN(C)C)O3)C2)c1
InChIInChI=1S/C18H27N3O2/c1-14-9-15(11-19-10-14)17(22)21-8-7-18(13-21)6-4-5-16(23-18)12-20(2)3/h9-11,16H,4-8,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyBZJSHTBRHACHQV-WMZOPIPTSA-N
XLogP2.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(3-methylthiophen-2-yl)methanone
CID 97483949
1-benzothiophen-2-yl-[(5R,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97485993
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 97385823
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-(5-methyl-3-pyridinyl)methanone
CID 114778902
(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-(5-methyl-3-pyridinyl)methanone
CID 131663291
N,N-dimethyl-1-[(5S,7S)-2-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methanamine
CID 124806191
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 107406442
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
[4-[(dimethylamino)methyl]piperidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 63859263
(5-methyl-3-pyridinyl)-[(3S,5S)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419880
(4-amino-3-ethylpiperidin-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 81458199

Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone (CID 124801594) is [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2CC[C@@]3(CCC[C@@H](CN(C)C)O3)C2)c1.
What is the InChIKey of [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is BZJSHTBRHACHQV-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14-9-15(11-19-10-14)17(22)21-8-7-18(13-21)6-4-5-16(23-18)12-20(2)3/h9-11,16H,4-8,12-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone?
[(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 317.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-[(dimethylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 124801594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).