2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

C17H27ClN4O — CID 56748481

IUPAC2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCCc1nc(Cl)c(CN2CCC3(CCCN(C)C3=O)C2)[nH]1
InChIInChI=1S/C17H27ClN4O/c1-3-4-6-14-19-13(15(18)20-14)11-22-10-8-17(12-22)7-5-9-21(2)16(17)23/h3-12H2,1-2H3,(H,19,20)
InChIKeyBBBSYIKRWNPSOE-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.85
Rot. Bonds5

About 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 56748481) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID56748481
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCCCc1nc(Cl)c(CN2CCC3(CCCN(C)C3=O)C2)[nH]1
InChIInChI=1S/C17H27ClN4O/c1-3-4-6-14-19-13(15(18)20-14)11-22-10-8-17(12-22)7-5-9-21(2)16(17)23/h3-12H2,1-2H3,(H,19,20)
InChIKeyBBBSYIKRWNPSOE-UHFFFAOYSA-N
XLogP2.85
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (CID 56748481) is 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is CCCCc1nc(Cl)c(CN2CCC3(CCCN(C)C3=O)C2)[nH]1.
What is the InChIKey of 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is BBBSYIKRWNPSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-3-4-6-14-19-13(15(18)20-14)11-22-10-8-17(12-22)7-5-9-21(2)16(17)23/h3-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 338.88 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 56748481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).