6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C27H32N6O3S — CID 3187081

IUPAC6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(Cc3cccs3)CC3CCCO3)cc2c1
InChIInChI=1S/C27H32N6O3S/c1-18-8-9-24-19(13-18)14-23(27(34)28-24)25(26-29-30-31-33(26)16-21-6-3-11-36-21)32(15-20-5-2-10-35-20)17-22-7-4-12-37-22/h4,7-9,12-14,20-21,25H,2-3,5-6,10-11,15-17H2,1H3,(H,28,34)
InChIKeyNQHIVDQNKZEZHE-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.83
Rot. Bonds9

About 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 3187081) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
PubChem CID3187081
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(Cc3cccs3)CC3CCCO3)cc2c1
InChIInChI=1S/C27H32N6O3S/c1-18-8-9-24-19(13-18)14-23(27(34)28-24)25(26-29-30-31-33(26)16-21-6-3-11-36-21)32(15-20-5-2-10-35-20)17-22-7-4-12-37-22/h4,7-9,12-14,20-21,25H,2-3,5-6,10-11,15-17H2,1H3,(H,28,34)
InChIKeyNQHIVDQNKZEZHE-UHFFFAOYSA-N
XLogP3.83
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1173603
6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3187075
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 28606346
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-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3187285
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074231
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 28606890
3-[(S)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1173679
6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 124900378
6-ethyl-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 124898312
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606592
3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 40611745

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 3187081) is 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N(Cc3cccs3)CC3CCCO3)cc2c1.
What is the InChIKey of 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is NQHIVDQNKZEZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-18-8-9-24-19(13-18)14-23(27(34)28-24)25(26-29-30-31-33(26)16-21-6-3-11-36-21)32(15-20-5-2-10-35-20)17-22-7-4-12-37-22/h4,7-9,12-14,20-21,25H,2-3,5-6,10-11,15-17H2,1H3,(H,28,34).
What are the key properties of 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?
6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 520.66 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3187081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).