(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

C20H25N3O2 — CID 97423046

IUPAC(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4ccncc4)C3)C2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-8-22-18(4-1)14-24-19-12-20(25-15-19)7-3-11-23(16-20)13-17-5-9-21-10-6-17/h1-2,4-6,8-10,19H,3,7,11-16H2/t19-,20+/m1/s1
InChIKeyYNMBNVRMUXFUEZ-UXHICEINSA-N
MW339.44 g/mol
LogP2.82
Rot. Bonds5

About (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97423046) 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-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97423046
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4ccncc4)C3)C2)nc1
InChIInChI=1S/C20H25N3O2/c1-2-8-22-18(4-1)14-24-19-12-20(25-15-19)7-3-11-23(16-20)13-17-5-9-21-10-6-17/h1-2,4-6,8-10,19H,3,7,11-16H2/t19-,20+/m1/s1
InChIKeyYNMBNVRMUXFUEZ-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-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (CID 97423046) is (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is c1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4ccncc4)C3)C2)nc1.
What is the InChIKey of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is YNMBNVRMUXFUEZ-UXHICEINSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-8-22-18(4-1)14-24-19-12-20(25-15-19)7-3-11-23(16-20)13-17-5-9-21-10-6-17/h1-2,4-6,8-10,19H,3,7,11-16H2/t19-,20+/m1/s1.
What are the key properties of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-4-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-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97423046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).