(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

C20H25N3O2 — CID 97419557

IUPAC(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4cccnc4)C3)C2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-9-22-18(6-1)14-24-19-11-20(25-15-19)7-4-10-23(16-20)13-17-5-3-8-21-12-17/h1-3,5-6,8-9,12,19H,4,7,10-11,13-16H2/t19-,20+/m1/s1
InChIKeyZYRRSLACTMKSED-UXHICEINSA-N
MW339.44 g/mol
LogP2.82
Rot. Bonds5

About (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419557) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419557
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4cccnc4)C3)C2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-9-22-18(6-1)14-24-19-11-20(25-15-19)7-4-10-23(16-20)13-17-5-3-8-21-12-17/h1-3,5-6,8-9,12,19H,4,7,10-11,13-16H2/t19-,20+/m1/s1
InChIKeyZYRRSLACTMKSED-UXHICEINSA-N
XLogP2.82
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (CID 97419557) is (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is c1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4cccnc4)C3)C2)nc1.
What is the InChIKey of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is ZYRRSLACTMKSED-UXHICEINSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-9-22-18(6-1)14-24-19-11-20(25-15-19)7-4-10-23(16-20)13-17-5-3-8-21-12-17/h1-3,5-6,8-9,12,19H,4,7,10-11,13-16H2/t19-,20+/m1/s1.
What are the key properties of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 339.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).