(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

C18H24N4O2 — CID 97477913

IUPAC(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@]3(C[C@@H](OCc4ccncc4)CO3)C2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-10-16(9-20-21)11-22-7-4-18(14-22)8-17(13-24-18)23-12-15-2-5-19-6-3-15/h2-3,5-6,9-10,17H,4,7-8,11-14H2,1H3/t17-,18+/m1/s1
InChIKeyJCYAELXTXLVMFK-MSOLQXFVSA-N
MW328.42 g/mol
LogP1.77
Rot. Bonds5

About (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97477913) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97477913
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@]3(C[C@@H](OCc4ccncc4)CO3)C2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-10-16(9-20-21)11-22-7-4-18(14-22)8-17(13-24-18)23-12-15-2-5-19-6-3-15/h2-3,5-6,9-10,17H,4,7-8,11-14H2,1H3/t17-,18+/m1/s1
InChIKeyJCYAELXTXLVMFK-MSOLQXFVSA-N
XLogP1.77
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124815514
(8R)-2-[(1-methylpyrazol-4-yl)methyl]-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124815516
(3S,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124821973
7-[(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 134071062
(3S)-3-ethoxy-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97450663
3-ethoxy-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131641032
(3S)-8-[(3-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419069
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane
CID 97485296
8-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 131639785
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
CID 124520492
(3R)-8-(cyclobutylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419083
(3S)-8-(furan-2-ylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419037

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (CID 97477913) is (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is Cn1cc(CN2CC[C@]3(C[C@@H](OCc4ccncc4)CO3)C2)cn1.
What is the InChIKey of (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is JCYAELXTXLVMFK-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21-10-16(9-20-21)11-22-7-4-18(14-22)8-17(13-24-18)23-12-15-2-5-19-6-3-15/h2-3,5-6,9-10,17H,4,7-8,11-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 328.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97477913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).