6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one

C24H35N6O+ — CID 6971811

IUPAC6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[NH+]1CCC(C)CC1
InChIInChI=1S/C24H34N6O/c1-7-24(5,6)30-22(26-27-28-30)21(29-10-8-15(2)9-11-29)19-14-18-12-16(3)17(4)13-20(18)25-23(19)31/h12-15,21H,7-11H2,1-6H3,(H,25,31)/p+1/t21-/m1/s1
InChIKeyDJSFUUPCJYACCW-OAQYLSRUSA-O
MW423.59 g/mol
LogP2.68
Rot. Bonds5

About 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one

6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 6971811) has the molecular formula C24H35N6O+ and a molecular weight of 423.59 g/mol. Its IUPAC name is 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one
PubChem CID6971811
Molecular FormulaC24H35N6O+
Molecular Weight423.59 g/mol
Exact Mass423.29
IUPAC Name6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[NH+]1CCC(C)CC1
InChIInChI=1S/C24H34N6O/c1-7-24(5,6)30-22(26-27-28-30)21(29-10-8-15(2)9-11-29)19-14-18-12-16(3)17(4)13-20(18)25-23(19)31/h12-15,21H,7-11H2,1-6H3,(H,25,31)/p+1/t21-/m1/s1
InChIKeyDJSFUUPCJYACCW-OAQYLSRUSA-O
XLogP2.68
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 7116867
6,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3183148
7-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ium-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6971916
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ium-1-ylmethyl]-1H-quinolin-2-one
CID 6971863
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074449
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074448
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-ium-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 7130036
6,7-dimethyl-3-[(R)-morpholin-4-ium-4-yl-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970898
7-methyl-3-[(R)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970758
3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183101
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159423
6-methyl-3-[(S)-(4-methylpiperidin-1-ium-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 6970436

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one (CID 6971811) is 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)[NH+]1CCC(C)CC1.
What is the InChIKey of 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is DJSFUUPCJYACCW-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H34N6O/c1-7-24(5,6)30-22(26-27-28-30)21(29-10-8-15(2)9-11-29)19-14-18-12-16(3)17(4)13-20(18)25-23(19)31/h12-15,21H,7-11H2,1-6H3,(H,25,31)/p+1/t21-/m1/s1.
What are the key properties of 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one?
6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 423.59 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 6971811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).