1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone

C16H26N4O3 — CID 110124931

IUPAC1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
SMILESCN[C@H]1CC2(CCN(C(=O)Cn3ccnc3)CC2)OC[C@]1(C)O
InChIInChI=1S/C16H26N4O3/c1-15(22)11-23-16(9-13(15)17-2)3-6-20(7-4-16)14(21)10-19-8-5-18-12-19/h5,8,12-13,17,22H,3-4,6-7,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyCMNFZXPQJHKGNV-ZFWWWQNUSA-N
MW322.41 g/mol
LogP0.00
Rot. Bonds3

About 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone

1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone (PubChem CID 110124931) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
PubChem CID110124931
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
SMILESCN[C@H]1CC2(CCN(C(=O)Cn3ccnc3)CC2)OC[C@]1(C)O
InChIInChI=1S/C16H26N4O3/c1-15(22)11-23-16(9-13(15)17-2)3-6-20(7-4-16)14(21)10-19-8-5-18-12-19/h5,8,12-13,17,22H,3-4,6-7,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyCMNFZXPQJHKGNV-ZFWWWQNUSA-N
XLogP0.00
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone (CID 110124931) is 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone is CN[C@H]1CC2(CCN(C(=O)Cn3ccnc3)CC2)OC[C@]1(C)O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone?
The InChIKey is CMNFZXPQJHKGNV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-15(22)11-23-16(9-13(15)17-2)3-6-20(7-4-16)14(21)10-19-8-5-18-12-19/h5,8,12-13,17,22H,3-4,6-7,9-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone?
1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone has a molecular weight of 322.41 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 110124931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).