3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C27H26N6O — CID 1170825

IUPAC3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H26N6O/c1-20-12-13-23-15-24(27(34)28-25(23)14-20)18-32(16-21-8-4-2-5-9-21)19-26-29-30-31-33(26)17-22-10-6-3-7-11-22/h2-15H,16-19H2,1H3,(H,28,34)
InChIKeyFFTKGDYPVRXYPJ-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.07
Rot. Bonds8

About 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 1170825) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID1170825
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C27H26N6O/c1-20-12-13-23-15-24(27(34)28-25(23)14-20)18-32(16-21-8-4-2-5-9-21)19-26-29-30-31-33(26)17-22-10-6-3-7-11-22/h2-15H,16-19H2,1H3,(H,28,34)
InChIKeyFFTKGDYPVRXYPJ-UHFFFAOYSA-N
XLogP4.07
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636
3-[[(4-methoxyphenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464033
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463855
3-[[furan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464052
3-[[benzyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1170793
3-[[(1-benzyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464269
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200605
3-[[(1-benzyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171336
6,7-dimethoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 1464290
3-[[benzyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1171040
3-[[benzyl-[(1-tert-butyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170556

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 1170825) is 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is FFTKGDYPVRXYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-20-12-13-23-15-24(27(34)28-25(23)14-20)18-32(16-21-8-4-2-5-9-21)19-26-29-30-31-33(26)17-22-10-6-3-7-11-22/h2-15H,16-19H2,1H3,(H,28,34).
What are the key properties of 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 450.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1170825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).