3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C25H32N6OS — CID 3204467

IUPAC3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C25H32N6OS/c1-6-9-21(23-27-28-29-31(23)25(3,4)5)30(16-20-12-8-13-33-20)15-19-14-18-11-7-10-17(2)22(18)26-24(19)32/h7-8,10-14,21H,6,9,15-16H2,1-5H3,(H,26,32)
InChIKeyOSKHHZQUTAKDEH-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.18
Rot. Bonds8

About 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3204467) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3204467
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C25H32N6OS/c1-6-9-21(23-27-28-29-31(23)25(3,4)5)30(16-20-12-8-13-33-20)15-19-14-18-11-7-10-17(2)22(18)26-24(19)32/h7-8,10-14,21H,6,9,15-16H2,1-5H3,(H,26,32)
InChIKeyOSKHHZQUTAKDEH-UHFFFAOYSA-N
XLogP5.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[1-(1-tert-butyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200757
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(3-hydroxypropyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 7382767
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 28503334
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
8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 124900348
3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063
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-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)butyl]-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437070
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(2-morpholin-4-ylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1438057
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203600
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 7383262

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 3204467) is 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is CCCC(c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is OSKHHZQUTAKDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c1-6-9-21(23-27-28-29-31(23)25(3,4)5)30(16-20-12-8-13-33-20)15-19-14-18-11-7-10-17(2)22(18)26-24(19)32/h7-8,10-14,21H,6,9,15-16H2,1-5H3,(H,26,32).
What are the key properties of 3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 464.64 g/mol, XLogP of 5.18, 8 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)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3204467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).