1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

C21H30N6O — CID 72933395

IUPAC1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
SMILESC=CCn1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)CC)c1C
InChIInChI=1S/C21H30N6O/c1-4-9-27-16(3)17(13-24-27)14-25-11-7-21(8-12-25)20-18(22-15-23-20)6-10-26(21)19(28)5-2/h4,13,15H,1,5-12,14H2,2-3H3,(H,22,23)
InChIKeyOGSNASGEKNSYQL-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.39
Rot. Bonds5

About 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one (PubChem CID 72933395) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
PubChem CID72933395
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
SMILESC=CCn1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)CC)c1C
InChIInChI=1S/C21H30N6O/c1-4-9-27-16(3)17(13-24-27)14-25-11-7-21(8-12-25)20-18(22-15-23-20)6-10-26(21)19(28)5-2/h4,13,15H,1,5-12,14H2,2-3H3,(H,22,23)
InChIKeyOGSNASGEKNSYQL-UHFFFAOYSA-N
XLogP2.39
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The IUPAC name of 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one (CID 72933395) is 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one.
What is the SMILES notation for 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The canonical SMILES for 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one is C=CCn1ncc(CN2CCC3(CC2)c2nc[nH]c2CCN3C(=O)CC)c1C.
What is the InChIKey of 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
The InChIKey is OGSNASGEKNSYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-4-9-27-16(3)17(13-24-27)14-25-11-7-21(8-12-25)20-18(22-15-23-20)6-10-26(21)19(28)5-2/h4,13,15H,1,5-12,14H2,2-3H3,(H,22,23).
What are the key properties of 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one?
1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one has a molecular weight of 382.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one is sourced from PubChem (CID 72933395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).