7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C24H28N6O2S — CID 654214

IUPAC7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H28N6O2S/c1-16-7-8-18-11-19(24(31)25-23(18)17(16)2)12-29(14-21-6-4-10-33-21)15-22-26-27-28-30(22)13-20-5-3-9-32-20/h4,6-8,10-11,20H,3,5,9,12-15H2,1-2H3,(H,25,31)
InChIKeyGSSOZZGMMSSAFC-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.57
Rot. Bonds8

About 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 654214) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID654214
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1C
InChIInChI=1S/C24H28N6O2S/c1-16-7-8-18-11-19(24(31)25-23(18)17(16)2)12-29(14-21-6-4-10-33-21)15-22-26-27-28-30(22)13-20-5-3-9-32-20/h4,6-8,10-11,20H,3,5,9,12-15H2,1-2H3,(H,25,31)
InChIKeyGSSOZZGMMSSAFC-UHFFFAOYSA-N
XLogP3.57
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 654214) is 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CC3CCCO3)c(=O)[nH]c2c1C.
What is the InChIKey of 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is GSSOZZGMMSSAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-16-7-8-18-11-19(24(31)25-23(18)17(16)2)12-29(14-21-6-4-10-33-21)15-22-26-27-28-30(22)13-20-5-3-9-32-20/h4,6-8,10-11,20H,3,5,9,12-15H2,1-2H3,(H,25,31).
What are the key properties of 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 464.60 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-[[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 654214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).