8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

C21H28N4O2 — CID 70728950

IUPAC8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1cc2nc(CCC(=O)N3CCC4(CC3)CC(=O)N(C)C4)[nH]c2cc1C
InChIInChI=1S/C21H28N4O2/c1-14-10-16-17(11-15(14)2)23-18(22-16)4-5-19(26)25-8-6-21(7-9-25)12-20(27)24(3)13-21/h10-11H,4-9,12-13H2,1-3H3,(H,22,23)
InChIKeyZMDJTPXYJUKTNK-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.58
Rot. Bonds3

About 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 70728950) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
PubChem CID70728950
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1cc2nc(CCC(=O)N3CCC4(CC3)CC(=O)N(C)C4)[nH]c2cc1C
InChIInChI=1S/C21H28N4O2/c1-14-10-16-17(11-15(14)2)23-18(22-16)4-5-19(26)25-8-6-21(7-9-25)12-20(27)24(3)13-21/h10-11H,4-9,12-13H2,1-3H3,(H,22,23)
InChIKeyZMDJTPXYJUKTNK-UHFFFAOYSA-N
XLogP2.58
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one (CID 70728950) is 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one is Cc1cc2nc(CCC(=O)N3CCC4(CC3)CC(=O)N(C)C4)[nH]c2cc1C.
What is the InChIKey of 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is ZMDJTPXYJUKTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-10-16-17(11-15(14)2)23-18(22-16)4-5-19(26)25-8-6-21(7-9-25)12-20(27)24(3)13-21/h10-11H,4-9,12-13H2,1-3H3,(H,22,23).
What are the key properties of 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 368.48 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 70728950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).