(3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

C17H27N3O2 — CID 97371883

IUPAC(3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1cn([C@H]2CO[C@@]3(CCCN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C17H27N3O2/c1-4-17(10-16(12-22-17)20-7-5-18-14-20)13-19(6-1)11-15-2-8-21-9-3-15/h5,7,14-16H,1-4,6,8-13H2/t16-,17+/m1/s1
InChIKeyZJFVQSFPQWTCHO-SJORKVTESA-N
MW305.42 g/mol
LogP2.11
Rot. Bonds3

About (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97371883) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97371883
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1cn([C@H]2CO[C@@]3(CCCN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C17H27N3O2/c1-4-17(10-16(12-22-17)20-7-5-18-14-20)13-19(6-1)11-15-2-8-21-9-3-15/h5,7,14-16H,1-4,6,8-13H2/t16-,17+/m1/s1
InChIKeyZJFVQSFPQWTCHO-SJORKVTESA-N
XLogP2.11
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (CID 97371883) is (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is c1cn([C@H]2CO[C@@]3(CCCN(CC4CCOCC4)C3)C2)cn1.
What is the InChIKey of (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is ZJFVQSFPQWTCHO-SJORKVTESA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-17(10-16(12-22-17)20-7-5-18-14-20)13-19(6-1)11-15-2-8-21-9-3-15/h5,7,14-16H,1-4,6,8-13H2/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 305.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-imidazol-1-yl-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97371883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).