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

C19H28N2O3 — CID 97419774

IUPAC(3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(O[C@@H]2CO[C@@]3(CCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C19H28N2O3/c1-2-8-20-18(4-1)24-17-12-19(23-14-17)7-3-9-21(15-19)13-16-5-10-22-11-6-16/h1-2,4,8,16-17H,3,5-7,9-15H2/t17-,19-/m0/s1
InChIKeyBZYKETGCWGIXIO-HKUYNNGSSA-N
MW332.44 g/mol
LogP2.51
Rot. Bonds4

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

(3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419774) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419774
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(O[C@@H]2CO[C@@]3(CCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C19H28N2O3/c1-2-8-20-18(4-1)24-17-12-19(23-14-17)7-3-9-21(15-19)13-16-5-10-22-11-6-16/h1-2,4,8,16-17H,3,5-7,9-15H2/t17-,19-/m0/s1
InChIKeyBZYKETGCWGIXIO-HKUYNNGSSA-N
XLogP2.51
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane (CID 97419774) is (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is c1ccc(O[C@@H]2CO[C@@]3(CCCN(CC4CCOCC4)C3)C2)nc1.
What is the InChIKey of (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is BZYKETGCWGIXIO-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-2-8-20-18(4-1)24-17-12-19(23-14-17)7-3-9-21(15-19)13-16-5-10-22-11-6-16/h1-2,4,8,16-17H,3,5-7,9-15H2/t17-,19-/m0/s1.
What are the key properties of (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 332.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-9-(oxan-4-ylmethyl)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).