7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H26N6O3 — CID 3200603

IUPAC7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1CCc1ccccc1)OCO3
InChIInChI=1S/C28H26N6O3/c35-28-23(13-22-14-25-26(37-19-36-25)15-24(22)29-28)17-33(16-21-9-5-2-6-10-21)18-27-30-31-32-34(27)12-11-20-7-3-1-4-8-20/h1-10,13-15H,11-12,16-19H2,(H,29,35)
InChIKeyVTLWOVNBJOJLKO-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.69
Rot. Bonds9

About 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3200603) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3200603
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1CCc1ccccc1)OCO3
InChIInChI=1S/C28H26N6O3/c35-28-23(13-22-14-25-26(37-19-36-25)15-24(22)29-28)17-33(16-21-9-5-2-6-10-21)18-27-30-31-32-34(27)12-11-20-7-3-1-4-8-20/h1-10,13-15H,11-12,16-19H2,(H,29,35)
InChIKeyVTLWOVNBJOJLKO-UHFFFAOYSA-N
XLogP3.69
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[(4-fluorophenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200605
7-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3213032
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171333
3-[[(4-methoxyphenyl)methyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464033
8-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199151
3-[[1,3-benzodioxol-5-ylmethyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1170742
3-[[furan-2-ylmethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464052
7-[[furan-2-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3213030
7-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1430217
7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98103970
3-[[benzyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170636
6-ethoxy-3-[[2-phenylethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 3200642

Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3200603) is 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)Cc1nnnn1CCc1ccccc1)OCO3.
What is the InChIKey of 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is VTLWOVNBJOJLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c35-28-23(13-22-14-25-26(37-19-36-25)15-24(22)29-28)17-33(16-21-9-5-2-6-10-21)18-27-30-31-32-34(27)12-11-20-7-3-1-4-8-20/h1-10,13-15H,11-12,16-19H2,(H,29,35).
What are the key properties of 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 494.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3200603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).