3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C18H23N5O — CID 134540408

IUPAC3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCn1ccnc1CN1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C18H23N5O/c1-21-12-11-20-16(21)13-22-14-23(15-5-3-2-4-6-15)18(17(22)24)7-9-19-10-8-18/h2-6,11-12,19H,7-10,13-14H2,1H3
InChIKeyKYJOBLAUMNVHEM-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.35
Rot. Bonds3

About 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 134540408) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID134540408
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCn1ccnc1CN1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C18H23N5O/c1-21-12-11-20-16(21)13-22-14-23(15-5-3-2-4-6-15)18(17(22)24)7-9-19-10-8-18/h2-6,11-12,19H,7-10,13-14H2,1H3
InChIKeyKYJOBLAUMNVHEM-UHFFFAOYSA-N
XLogP1.35
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 134540408) is 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Cn1ccnc1CN1CN(c2ccccc2)C2(CCNCC2)C1=O.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KYJOBLAUMNVHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-21-12-11-20-16(21)13-22-14-23(15-5-3-2-4-6-15)18(17(22)24)7-9-19-10-8-18/h2-6,11-12,19H,7-10,13-14H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 325.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 134540408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).