6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one

C24H34N6O — CID 1158818

IUPAC6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C24H34N6O/c1-7-24(5,6)30-22(26-27-28-30)21(29-10-8-9-15(2)14-29)19-13-18-12-16(3)11-17(4)20(18)25-23(19)31/h11-13,15,21H,7-10,14H2,1-6H3,(H,25,31)/t15-,21+/m1/s1
InChIKeyFOBAONIGDSKFQU-VFNWGFHPSA-N
MW422.58 g/mol
LogP4.10
Rot. Bonds5

About 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one

6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 1158818) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
PubChem CID1158818
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C24H34N6O/c1-7-24(5,6)30-22(26-27-28-30)21(29-10-8-9-15(2)14-29)19-13-18-12-16(3)11-17(4)20(18)25-23(19)31/h11-13,15,21H,7-10,14H2,1-6H3,(H,25,31)/t15-,21+/m1/s1
InChIKeyFOBAONIGDSKFQU-VFNWGFHPSA-N
XLogP4.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
CID 7116696
6,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3183148
3-[(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182928
3-[(R)-(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158779
7-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183662
3-[(R)-azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 7130019
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158819
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158592
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1159040
3-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperidine
CID 3193570
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182871
3-[azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3175368

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one (CID 1158818) is 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCC[C@@H](C)C1.
What is the InChIKey of 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is FOBAONIGDSKFQU-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H34N6O/c1-7-24(5,6)30-22(26-27-28-30)21(29-10-8-9-15(2)14-29)19-13-18-12-16(3)11-17(4)20(18)25-23(19)31/h11-13,15,21H,7-10,14H2,1-6H3,(H,25,31)/t15-,21+/m1/s1.
What are the key properties of 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 422.58 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1158818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).