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

C24H30N6OS — CID 3200757

IUPAC3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C24H30N6OS/c1-6-21(22-26-27-28-30(22)24(3,4)5)29(15-19-8-7-11-32-19)14-18-13-17-12-16(2)9-10-20(17)25-23(18)31/h7-13,21H,6,14-15H2,1-5H3,(H,25,31)
InChIKeyNQAIVJHASAWFED-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.79
Rot. Bonds7

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

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200757) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3200757
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C24H30N6OS/c1-6-21(22-26-27-28-30(22)24(3,4)5)29(15-19-8-7-11-32-19)14-18-13-17-12-16(2)9-10-20(17)25-23(18)31/h7-13,21H,6,14-15H2,1-5H3,(H,25,31)
InChIKeyNQAIVJHASAWFED-UHFFFAOYSA-N
XLogP4.79
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200727
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200737
6-methyl-3-[[[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1465415
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199208
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
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
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
6-methyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 51667947
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464698
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
3-[[1,3-benzodioxol-5-ylmethyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199241

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200757) is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is NQAIVJHASAWFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-6-21(22-26-27-28-30(22)24(3,4)5)29(15-19-8-7-11-32-19)14-18-13-17-12-16(2)9-10-20(17)25-23(18)31/h7-13,21H,6,14-15H2,1-5H3,(H,25,31).
What are the key properties of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 450.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).