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

C24H30N6OS — CID 1170973

IUPAC7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C24H30N6OS/c1-6-24(4,5)30-21(26-27-28-30)15-29(14-20-8-7-11-32-20)13-19-12-18-10-9-16(2)17(3)22(18)25-23(19)31/h7-12H,6,13-15H2,1-5H3,(H,25,31)
InChIKeyDOANMMTWPAITMK-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.54
Rot. Bonds8

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

7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 1170973) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID1170973
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C24H30N6OS/c1-6-24(4,5)30-21(26-27-28-30)15-29(14-20-8-7-11-32-20)13-19-12-18-10-9-16(2)17(3)22(18)25-23(19)31/h7-12H,6,13-15H2,1-5H3,(H,25,31)
InChIKeyDOANMMTWPAITMK-UHFFFAOYSA-N
XLogP4.54
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.54
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-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3200575
3-[[furan-2-ylmethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171279
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465196
3-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463983
3-[[furan-2-ylmethyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199966
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
6,7-dimethyl-3-[[[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1436554
7-methoxy-3-[[(4-methoxyphenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-1H-quinolin-2-one
CID 1171486
3-[[[(1S)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465204
3-[[1-(1-tert-butyltetrazol-5-yl)butyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204467
7,8-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(oxolan-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3203348

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 1170973) is 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is DOANMMTWPAITMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-6-24(4,5)30-21(26-27-28-30)15-29(14-20-8-7-11-32-20)13-19-12-18-10-9-16(2)17(3)22(18)25-23(19)31/h7-12H,6,13-15H2,1-5H3,(H,25,31).
What are the key properties of 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 450.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1170973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).