(5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane

C17H29N3O2 — CID 110156456

IUPAC(5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane
SMILESCCCCc1ncc(CN2CC[C@H](OC)[C@]3(CCCO3)C2)[nH]1
InChIInChI=1S/C17H29N3O2/c1-3-4-6-16-18-11-14(19-16)12-20-9-7-15(21-2)17(13-20)8-5-10-22-17/h11,15H,3-10,12-13H2,1-2H3,(H,18,19)/t15-,17-/m0/s1
InChIKeyUPPOODLJZQPYOF-RDJZCZTQSA-N
MW307.44 g/mol
LogP2.52
Rot. Bonds6

About (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane

(5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 110156456) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID110156456
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name(5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane
SMILESCCCCc1ncc(CN2CC[C@H](OC)[C@]3(CCCO3)C2)[nH]1
InChIInChI=1S/C17H29N3O2/c1-3-4-6-16-18-11-14(19-16)12-20-9-7-15(21-2)17(13-20)8-5-10-22-17/h11,15H,3-10,12-13H2,1-2H3,(H,18,19)/t15-,17-/m0/s1
InChIKeyUPPOODLJZQPYOF-RDJZCZTQSA-N
XLogP2.52
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-7-[(2-butyl-1H-imidazol-5-yl)methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165427310
(5S,6S)-9-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane
CID 110156267
(5S,6S)-6-methoxy-9-[(3-methylimidazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 110155777
(5S,6S)-9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane
CID 110159473
(5S,6S)-6-methoxy-9-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 110159702
(5R)-2-[(2-butyl-1H-imidazol-5-yl)methyl]-7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 95877011
(2R)-4-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N,2-trimethylmorpholine-2-carboxamide
CID 124982186
1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(1H-pyrazol-5-ylmethyl)piperidine
CID 110106399
2-[(5S,6S)-6-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-1-pyrrolidin-1-ylethanone
CID 110159396
2-[(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]-1,3-thiazole
CID 124956944
(3R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-N-(3,4-dimethoxyphenyl)piperidin-3-amine
CID 26393246
(3S)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97136190

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane (CID 110156456) is (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane is CCCCc1ncc(CN2CC[C@H](OC)[C@]3(CCCO3)C2)[nH]1.
What is the InChIKey of (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is UPPOODLJZQPYOF-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-3-4-6-16-18-11-14(19-16)12-20-9-7-15(21-2)17(13-20)8-5-10-22-17/h11,15H,3-10,12-13H2,1-2H3,(H,18,19)/t15-,17-/m0/s1.
What are the key properties of (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane?
(5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 307.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-9-[(2-butyl-1H-imidazol-5-yl)methyl]-6-methoxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 110156456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).