1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone

C21H32N6O2 — CID 72928181

IUPAC1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
SMILESCCCCc1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)[nH]1
InChIInChI=1S/C21H32N6O2/c1-3-4-5-18-22-12-16(25-18)13-26-10-7-21(8-11-26)20-17(23-15-24-20)6-9-27(21)19(28)14-29-2/h12,15H,3-11,13-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyFPEWQOKGUAGKKZ-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.00
Rot. Bonds7

About 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone

1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone (PubChem CID 72928181) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
PubChem CID72928181
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
SMILESCCCCc1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)[nH]1
InChIInChI=1S/C21H32N6O2/c1-3-4-5-18-22-12-16(25-18)13-26-10-7-21(8-11-26)20-17(23-15-24-20)6-9-27(21)19(28)14-29-2/h12,15H,3-11,13-14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyFPEWQOKGUAGKKZ-UHFFFAOYSA-N
XLogP2.00
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone (CID 72928181) is 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone is CCCCc1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)COC)[nH]1.
What is the InChIKey of 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
The InChIKey is FPEWQOKGUAGKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-3-4-5-18-22-12-16(25-18)13-26-10-7-21(8-11-26)20-17(23-15-24-20)6-9-27(21)19(28)14-29-2/h12,15H,3-11,13-14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone?
1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone has a molecular weight of 400.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(2-butyl-1H-imidazol-5-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone is sourced from PubChem (CID 72928181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).