8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C21H23N3O2 — CID 20962165

IUPAC8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1cccc(CN2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c1
InChIInChI=1S/C21H23N3O2/c1-26-18-9-5-6-16(14-18)15-24-12-10-21(11-13-24)22-19(20(25)23-21)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,23,25)
InChIKeyMNTALBVCFSLPPO-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.61
Rot. Bonds4

About 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one

8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 20962165) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID20962165
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCOc1cccc(CN2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c1
InChIInChI=1S/C21H23N3O2/c1-26-18-9-5-6-16(14-18)15-24-12-10-21(11-13-24)22-19(20(25)23-21)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,23,25)
InChIKeyMNTALBVCFSLPPO-UHFFFAOYSA-N
XLogP2.61
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 20962165) is 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is COc1cccc(CN2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)c1.
What is the InChIKey of 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is MNTALBVCFSLPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-18-9-5-6-16(14-18)15-24-12-10-21(11-13-24)22-19(20(25)23-21)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,23,25).
What are the key properties of 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 349.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methoxyphenyl)methyl]-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 20962165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).