7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C24H28N6O3S — CID 3200759

IUPAC7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H28N6O3S/c1-5-19(22-26-27-28-30(22)24(2,3)4)29(13-17-7-6-8-34-17)12-16-9-15-10-20-21(33-14-32-20)11-18(15)25-23(16)31/h6-11,19H,5,12-14H2,1-4H3,(H,25,31)
InChIKeyUKZYQOVVVMRNET-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.21
Rot. Bonds7

About 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3200759) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3200759
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H28N6O3S/c1-5-19(22-26-27-28-30(22)24(2,3)4)29(13-17-7-6-8-34-17)12-16-9-15-10-20-21(33-14-32-20)11-18(15)25-23(16)31/h6-11,19H,5,12-14H2,1-4H3,(H,25,31)
InChIKeyUKZYQOVVVMRNET-UHFFFAOYSA-N
XLogP4.21
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200757
3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199241
5,7-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199843
7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1438839
6,8-dimethyl-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1465418
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1436489
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200727
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1464985
6,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203214

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3200759) is 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is UKZYQOVVVMRNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-5-19(22-26-27-28-30(22)24(2,3)4)29(13-17-7-6-8-34-17)12-16-9-15-10-20-21(33-14-32-20)11-18(15)25-23(16)31/h6-11,19H,5,12-14H2,1-4H3,(H,25,31).
What are the key properties of 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 480.59 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3200759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).