(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

C18H24N4O2 — CID 97419864

IUPAC(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-10-15(9-20-21)11-22-7-5-18(14-22)8-17(13-24-18)23-12-16-4-2-3-6-19-16/h2-4,6,9-10,17H,5,7-8,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyKDSNMJCPSDTFFP-ROUUACIJSA-N
MW328.42 g/mol
LogP1.77
Rot. Bonds5

About (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane

(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97419864) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97419864
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
SMILESCn1cc(CN2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)cn1
InChIInChI=1S/C18H24N4O2/c1-21-10-15(9-20-21)11-22-7-5-18(14-22)8-17(13-24-18)23-12-16-4-2-3-6-19-16/h2-4,6,9-10,17H,5,7-8,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyKDSNMJCPSDTFFP-ROUUACIJSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane (CID 97419864) is (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is Cn1cc(CN2CC[C@]3(C[C@H](OCc4ccccn4)CO3)C2)cn1.
What is the InChIKey of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is KDSNMJCPSDTFFP-ROUUACIJSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21-10-15(9-20-21)11-22-7-5-18(14-22)8-17(13-24-18)23-12-16-4-2-3-6-19-16/h2-4,6,9-10,17H,5,7-8,11-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane?
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-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 (3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97419864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).