1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C18H27N7O — CID 72916875

IUPAC1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCN1CCc2[nH]cnc2C12CCN(C(=O)CCCn1cncn1)CC2
InChIInChI=1S/C18H27N7O/c1-2-24-9-5-15-17(21-13-20-15)18(24)6-10-23(11-7-18)16(26)4-3-8-25-14-19-12-22-25/h12-14H,2-11H2,1H3,(H,20,21)
InChIKeyBTYZJNVUWAHCSC-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.18
Rot. Bonds5

About 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 72916875) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID72916875
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCN1CCc2[nH]cnc2C12CCN(C(=O)CCCn1cncn1)CC2
InChIInChI=1S/C18H27N7O/c1-2-24-9-5-15-17(21-13-20-15)18(24)6-10-23(11-7-18)16(26)4-3-8-25-14-19-12-22-25/h12-14H,2-11H2,1H3,(H,20,21)
InChIKeyBTYZJNVUWAHCSC-UHFFFAOYSA-N
XLogP1.18
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 72916875) is 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is CCN1CCc2[nH]cnc2C12CCN(C(=O)CCCn1cncn1)CC2.
What is the InChIKey of 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is BTYZJNVUWAHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-2-24-9-5-15-17(21-13-20-15)18(24)6-10-23(11-7-18)16(26)4-3-8-25-14-19-12-22-25/h12-14H,2-11H2,1H3,(H,20,21).
What are the key properties of 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 72916875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).