6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C27H36N6OS — CID 3204590

IUPAC6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H36N6OS/c1-7-10-23(25-29-30-31-33(25)27(5,6)8-2)32(17-22-11-9-12-35-22)16-21-15-20-14-18(3)13-19(4)24(20)28-26(21)34/h9,11-15,23H,7-8,10,16-17H2,1-6H3,(H,28,34)
InChIKeyJXSGFLUMOISTDC-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.88
Rot. Bonds10

About 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 3204590) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID3204590
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Name6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H36N6OS/c1-7-10-23(25-29-30-31-33(25)27(5,6)8-2)32(17-22-11-9-12-35-22)16-21-15-20-14-18(3)13-19(4)24(20)28-26(21)34/h9,11-15,23H,7-8,10,16-17H2,1-6H3,(H,28,34)
InChIKeyJXSGFLUMOISTDC-UHFFFAOYSA-N
XLogP5.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 3204590) is 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is CCCC(c1nnnn1C(C)(C)CC)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is JXSGFLUMOISTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-7-10-23(25-29-30-31-33(25)27(5,6)8-2)32(17-22-11-9-12-35-22)16-21-15-20-14-18(3)13-19(4)24(20)28-26(21)34/h9,11-15,23H,7-8,10,16-17H2,1-6H3,(H,28,34).
What are the key properties of 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 492.69 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3204590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).