(6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane

C21H24N4O2 — CID 176863329

IUPAC(6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane
SMILESCn1cc(-c2cc(OC[C@@H]3CNCC4(CCC4)O3)c3cccnc3c2)cn1
InChIInChI=1S/C21H24N4O2/c1-25-12-16(10-24-25)15-8-19-18(4-2-7-23-19)20(9-15)26-13-17-11-22-14-21(27-17)5-3-6-21/h2,4,7-10,12,17,22H,3,5-6,11,13-14H2,1H3/t17-/m0/s1
InChIKeyXIUFBZQSXZIAAU-KRWDZBQOSA-N
MW364.45 g/mol
LogP2.93
Rot. Bonds4

About (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane

(6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane (PubChem CID 176863329) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name(6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane
PubChem CID176863329
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane
SMILESCn1cc(-c2cc(OC[C@@H]3CNCC4(CCC4)O3)c3cccnc3c2)cn1
InChIInChI=1S/C21H24N4O2/c1-25-12-16(10-24-25)15-8-19-18(4-2-7-23-19)20(9-15)26-13-17-11-22-14-21(27-17)5-3-6-21/h2,4,7-10,12,17,22H,3,5-6,11,13-14H2,1H3/t17-/m0/s1
InChIKeyXIUFBZQSXZIAAU-KRWDZBQOSA-N
XLogP2.93
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane (CID 176863329) is (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane is Cn1cc(-c2cc(OC[C@@H]3CNCC4(CCC4)O3)c3cccnc3c2)cn1.
What is the InChIKey of (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane?
The InChIKey is XIUFBZQSXZIAAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-25-12-16(10-24-25)15-8-19-18(4-2-7-23-19)20(9-15)26-13-17-11-22-14-21(27-17)5-3-6-21/h2,4,7-10,12,17,22H,3,5-6,11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane?
(6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane has a molecular weight of 364.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[7-(1-methylpyrazol-4-yl)quinolin-5-yl]oxymethyl]-5-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 176863329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).