(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane

C19H26N4O2 — CID 97375156

IUPAC(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCO[C@]3(CCC[C@H]3COc3cccnc3)C2)cn1
InChIInChI=1S/C19H26N4O2/c1-22-12-16(10-21-22)13-23-8-9-25-19(15-23)6-2-4-17(19)14-24-18-5-3-7-20-11-18/h3,5,7,10-12,17H,2,4,6,8-9,13-15H2,1H3/t17-,19+/m0/s1
InChIKeyOLBBENVHCODUDB-PKOBYXMFSA-N
MW342.44 g/mol
LogP2.27
Rot. Bonds5

About (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97375156) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID97375156
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESCn1cc(CN2CCO[C@]3(CCC[C@H]3COc3cccnc3)C2)cn1
InChIInChI=1S/C19H26N4O2/c1-22-12-16(10-21-22)13-23-8-9-25-19(15-23)6-2-4-17(19)14-24-18-5-3-7-20-11-18/h3,5,7,10-12,17H,2,4,6,8-9,13-15H2,1H3/t17-,19+/m0/s1
InChIKeyOLBBENVHCODUDB-PKOBYXMFSA-N
XLogP2.27
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5S)-4-(ethoxymethyl)-9-[(1-methylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
CID 97375124
(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842003
(4aS,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 124813720
(8R)-2-(pyridin-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124789845
(5-methyl-1,2-oxazol-4-yl)-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97452469
(5-methyl-1,2-oxazol-3-yl)-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97452476
(2-methylfuran-3-yl)-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97451780
(8R)-2-(oxan-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124893160
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
N,N-dimethyl-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxamide
CID 131643241
furan-3-yl-[(4R,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834353
furan-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824799

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane (CID 97375156) is (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane is Cn1cc(CN2CCO[C@]3(CCC[C@H]3COc3cccnc3)C2)cn1.
What is the InChIKey of (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is OLBBENVHCODUDB-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-22-12-16(10-21-22)13-23-8-9-25-19(15-23)6-2-4-17(19)14-24-18-5-3-7-20-11-18/h3,5,7,10-12,17H,2,4,6,8-9,13-15H2,1H3/t17-,19+/m0/s1.
What are the key properties of (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 342.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97375156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).