[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone

C16H26N4O3 — CID 110124991

IUPAC[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone
SMILESCN(C)[C@H]1CC2(CCN(C(=O)c3cnc[nH]3)CC2)OC[C@]1(C)O
InChIInChI=1S/C16H26N4O3/c1-15(22)10-23-16(8-13(15)19(2)3)4-6-20(7-5-16)14(21)12-9-17-11-18-12/h9,11,13,22H,4-8,10H2,1-3H3,(H,17,18)/t13-,15-/m0/s1
InChIKeyMIOMBAHGVSUQBL-ZFWWWQNUSA-N
MW322.41 g/mol
LogP0.49
Rot. Bonds2

About [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone

[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone (PubChem CID 110124991) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone
PubChem CID110124991
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone
SMILESCN(C)[C@H]1CC2(CCN(C(=O)c3cnc[nH]3)CC2)OC[C@]1(C)O
InChIInChI=1S/C16H26N4O3/c1-15(22)10-23-16(8-13(15)19(2)3)4-6-20(7-5-16)14(21)12-9-17-11-18-12/h9,11,13,22H,4-8,10H2,1-3H3,(H,17,18)/t13-,15-/m0/s1
InChIKeyMIOMBAHGVSUQBL-ZFWWWQNUSA-N
XLogP0.49
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone?
The IUPAC name of [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone (CID 110124991) is [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone?
The canonical SMILES for [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone is CN(C)[C@H]1CC2(CCN(C(=O)c3cnc[nH]3)CC2)OC[C@]1(C)O.
What is the InChIKey of [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone?
The InChIKey is MIOMBAHGVSUQBL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-15(22)10-23-16(8-13(15)19(2)3)4-6-20(7-5-16)14(21)12-9-17-11-18-12/h9,11,13,22H,4-8,10H2,1-3H3,(H,17,18)/t13-,15-/m0/s1.
What are the key properties of [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone?
[(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone has a molecular weight of 322.41 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(dimethylamino)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1H-imidazol-5-yl)methanone is sourced from PubChem (CID 110124991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).