9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

C17H29N5O — CID 56757707

IUPAC9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCCCc1ncc(CN2CCC3(CC2)C(=O)NCCN3C)[nH]1
InChIInChI=1S/C17H29N5O/c1-3-4-5-15-19-12-14(20-15)13-22-9-6-17(7-10-22)16(23)18-8-11-21(17)2/h12H,3-11,13H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyMADJHJLRSHTTNF-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.15
Rot. Bonds5

About 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56757707) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56757707
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCCCc1ncc(CN2CCC3(CC2)C(=O)NCCN3C)[nH]1
InChIInChI=1S/C17H29N5O/c1-3-4-5-15-19-12-14(20-15)13-22-9-6-17(7-10-22)16(23)18-8-11-21(17)2/h12H,3-11,13H2,1-2H3,(H,18,23)(H,19,20)
InChIKeyMADJHJLRSHTTNF-UHFFFAOYSA-N
XLogP1.15
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56757707) is 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is CCCCc1ncc(CN2CCC3(CC2)C(=O)NCCN3C)[nH]1.
What is the InChIKey of 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is MADJHJLRSHTTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-3-4-5-15-19-12-14(20-15)13-22-9-6-17(7-10-22)16(23)18-8-11-21(17)2/h12H,3-11,13H2,1-2H3,(H,18,23)(H,19,20).
What are the key properties of 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 319.45 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-butyl-1H-imidazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56757707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).