3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one

C17H26N4O4S — CID 72898668

IUPAC3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCS(C)(=O)=O)CC2
InChIInChI=1S/C17H26N4O4S/c1-3-14(22)21-8-4-13-16(19-12-18-13)17(21)6-9-20(10-7-17)15(23)5-11-26(2,24)25/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyQQQPYVHEGXJDSF-UHFFFAOYSA-N
MW382.49 g/mol
LogP0.46
Rot. Bonds4

About 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one

3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one (PubChem CID 72898668) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one
PubChem CID72898668
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one
SMILESCCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCS(C)(=O)=O)CC2
InChIInChI=1S/C17H26N4O4S/c1-3-14(22)21-8-4-13-16(19-12-18-13)17(21)6-9-20(10-7-17)15(23)5-11-26(2,24)25/h12H,3-11H2,1-2H3,(H,18,19)
InChIKeyQQQPYVHEGXJDSF-UHFFFAOYSA-N
XLogP0.46
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-{3,5,6,7-Tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
CID 12397504
5-(Methylsulfonyl)-1'-(3,3,3-trifluoro-2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72844446
5-(Methylsulfonyl)-1'-(propoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72851293
5-(Methylsulfonyl)-1'-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72874983
1'-(2-Methoxybutanoyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72875872
3-methyl-1-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-1-oxobutan-2-ol
CID 72900120
1'-ethyl-5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 86283435
3-methyl-1-spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,1'-cyclohexane]-5-ylbutan-1-one
CID 53194976
3-[2-(5-methyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 70731074
1'-(Cyclopentylcarbonyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72842684
1'-[(1,1-Dioxido-2,3-dihydro-3-thienyl)acetyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72883876
3-Amino-1-{3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
CID 33748642

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one?
The IUPAC name of 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one (CID 72898668) is 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one.
What is the SMILES notation for 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one?
The canonical SMILES for 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one is CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCS(C)(=O)=O)CC2.
What is the InChIKey of 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one?
The InChIKey is QQQPYVHEGXJDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-3-14(22)21-8-4-13-16(19-12-18-13)17(21)6-9-20(10-7-17)15(23)5-11-26(2,24)25/h12H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one?
3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one has a molecular weight of 382.49 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(5-propanoylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)propan-1-one is sourced from PubChem (CID 72898668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).