(6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one

C21H28N4O2 — CID 155915223

IUPAC(6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESCOc1ccc(-n2ccnc2CN2CCC[C@@]3(CCCNC3=O)[C@H]2C)cc1
InChIInChI=1S/C21H28N4O2/c1-16-21(9-3-11-23-20(21)26)10-4-13-24(16)15-19-22-12-14-25(19)17-5-7-18(27-2)8-6-17/h5-8,12,14,16H,3-4,9-11,13,15H2,1-2H3,(H,23,26)/t16-,21+/m1/s1
InChIKeyIQIXUDJYYPGIQS-IERDGZPVSA-N
MW368.48 g/mol
LogP2.76
Rot. Bonds4

About (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one

(6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155915223) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name(6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155915223
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name(6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one
SMILESCOc1ccc(-n2ccnc2CN2CCC[C@@]3(CCCNC3=O)[C@H]2C)cc1
InChIInChI=1S/C21H28N4O2/c1-16-21(9-3-11-23-20(21)26)10-4-13-24(16)15-19-22-12-14-25(19)17-5-7-18(27-2)8-6-17/h5-8,12,14,16H,3-4,9-11,13,15H2,1-2H3,(H,23,26)/t16-,21+/m1/s1
InChIKeyIQIXUDJYYPGIQS-IERDGZPVSA-N
XLogP2.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one (CID 155915223) is (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one is COc1ccc(-n2ccnc2CN2CCC[C@@]3(CCCNC3=O)[C@H]2C)cc1.
What is the InChIKey of (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is IQIXUDJYYPGIQS-IERDGZPVSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-21(9-3-11-23-20(21)26)10-4-13-24(16)15-19-22-12-14-25(19)17-5-7-18(27-2)8-6-17/h5-8,12,14,16H,3-4,9-11,13,15H2,1-2H3,(H,23,26)/t16-,21+/m1/s1.
What are the key properties of (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one?
(6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 368.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-8-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-7-methyl-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155915223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).