[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone

C18H28N4O — CID 98896640

IUPAC[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ncc(CN2CC[C@]3(CCC[C@@H]3C(=O)N3CCCC3)C2)[nH]1
InChIInChI=1S/C18H28N4O/c1-14-19-11-15(20-14)12-21-10-7-18(13-21)6-4-5-16(18)17(23)22-8-2-3-9-22/h11,16H,2-10,12-13H2,1H3,(H,19,20)/t16-,18-/m1/s1
InChIKeyGXJHQNWHKRKBQD-SJLPKXTDSA-N
MW316.45 g/mol
LogP2.33
Rot. Bonds3

About [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone

[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone (PubChem CID 98896640) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone
PubChem CID98896640
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ncc(CN2CC[C@]3(CCC[C@@H]3C(=O)N3CCCC3)C2)[nH]1
InChIInChI=1S/C18H28N4O/c1-14-19-11-15(20-14)12-21-10-7-18(13-21)6-4-5-16(18)17(23)22-8-2-3-9-22/h11,16H,2-10,12-13H2,1H3,(H,19,20)/t16-,18-/m1/s1
InChIKeyGXJHQNWHKRKBQD-SJLPKXTDSA-N
XLogP2.33
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone (CID 98896640) is [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone is Cc1ncc(CN2CC[C@]3(CCC[C@@H]3C(=O)N3CCCC3)C2)[nH]1.
What is the InChIKey of [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GXJHQNWHKRKBQD-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14-19-11-15(20-14)12-21-10-7-18(13-21)6-4-5-16(18)17(23)22-8-2-3-9-22/h11,16H,2-10,12-13H2,1H3,(H,19,20)/t16-,18-/m1/s1.
What are the key properties of [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone?
[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 316.45 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 98896640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).