7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one

C16H22N6O — CID 118745106

IUPAC7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1cc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)cn1
InChIInChI=1S/C16H22N6O/c1-19-6-4-17-14(19)10-21-5-3-16(11-21)7-15(23)22(12-16)13-8-18-20(2)9-13/h4,6,8-9H,3,5,7,10-12H2,1-2H3
InChIKeyDARYJTBHSMNVJY-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.78
Rot. Bonds3

About 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one

7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 118745106) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID118745106
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCn1cc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)cn1
InChIInChI=1S/C16H22N6O/c1-19-6-4-17-14(19)10-21-5-3-16(11-21)7-15(23)22(12-16)13-8-18-20(2)9-13/h4,6,8-9H,3,5,7,10-12H2,1-2H3
InChIKeyDARYJTBHSMNVJY-UHFFFAOYSA-N
XLogP0.78
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one (CID 118745106) is 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one is Cn1cc(N2CC3(CCN(Cc4nccn4C)C3)CC2=O)cn1.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is DARYJTBHSMNVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-19-6-4-17-14(19)10-21-5-3-16(11-21)7-15(23)22(12-16)13-8-18-20(2)9-13/h4,6,8-9H,3,5,7,10-12H2,1-2H3.
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one?
7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 314.39 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 118745106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).