6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one

C21H28N6O — CID 647666

IUPAC6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCC1
InChIInChI=1S/C21H28N6O/c1-5-21(3,4)27-19(23-24-25-27)18(26-10-6-7-11-26)16-13-15-12-14(2)8-9-17(15)22-20(16)28/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H,22,28)
InChIKeyXYXJIFBZNJAWQF-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.15
Rot. Bonds5

About 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one

6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 647666) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
PubChem CID647666
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCC1
InChIInChI=1S/C21H28N6O/c1-5-21(3,4)27-19(23-24-25-27)18(26-10-6-7-11-26)16-13-15-12-14(2)8-9-17(15)22-20(16)28/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H,22,28)
InChIKeyXYXJIFBZNJAWQF-UHFFFAOYSA-N
XLogP3.15
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[cyclopentyl-[[1-(phenylmethyl)-5-tetrazolyl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 644452
6-Methyl-3-{morpholin-4-yl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-1H-quinolin-2-one
CID 646659
3-{[4-(2-Fluoro-phenyl)-piperazin-1-yl]-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 646864
3-{[Cyclohexyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 647067
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647382
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-methyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647547
6-Ethyl-3-{[4-(4-fluoro-phenyl)-piperazin-1-yl]-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-1H-quinolin-2-one
CID 647600
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-ethyl-piperazin-1-yl)-methyl]-8-methyl-1H-quinolin-2-one
CID 647943
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 648363
6-Ethyl-3-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(4-phenyl-piperazin-1-yl)-methyl]-1H-quinolin-2-one
CID 649350
3-{Azepan-1-yl-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-6-methyl-1H-quinolin-2-one
CID 649785
3-{[(2-Hydroxy-ethyl)-(1-phenethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-methyl-1H-quinolin-2-one
CID 650048

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The IUPAC name of 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (CID 647666) is 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCC1.
What is the InChIKey of 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
The InChIKey is XYXJIFBZNJAWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-5-21(3,4)27-19(23-24-25-27)18(26-10-6-7-11-26)16-13-15-12-14(2)8-9-17(15)22-20(16)28/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H,22,28).
What are the key properties of 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?
6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 380.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 647666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).