3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C24H35N7O — CID 1159195

IUPAC3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1
InChIInChI=1S/C24H35N7O/c1-7-24(5,6)31-22(26-27-28-31)21(30-11-9-29(8-2)10-12-30)19-15-18-17(4)13-16(3)14-20(18)25-23(19)32/h13-15,21H,7-12H2,1-6H3,(H,25,32)/t21-/m0/s1
InChIKeyBVWDUWPHHXZSOI-NRFANRHFSA-N
MW437.59 g/mol
LogP3.00
Rot. Bonds6

About 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159195) has the molecular formula C24H35N7O and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1159195
Molecular FormulaC24H35N7O
Molecular Weight437.59 g/mol
Exact Mass437.29
IUPAC Name3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1
InChIInChI=1S/C24H35N7O/c1-7-24(5,6)31-22(26-27-28-31)21(30-11-9-29(8-2)10-12-30)19-15-18-17(4)13-16(3)14-20(18)25-23(19)32/h13-15,21H,7-12H2,1-6H3,(H,25,32)/t21-/m0/s1
InChIKeyBVWDUWPHHXZSOI-NRFANRHFSA-N
XLogP3.00
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 3183082
3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159197
3-[(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3187602
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1159047
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 28607772
7-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1158024
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-[(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
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
3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1157949

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1159195) is 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)CC)CC1.
What is the InChIKey of 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is BVWDUWPHHXZSOI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H35N7O/c1-7-24(5,6)31-22(26-27-28-31)21(30-11-9-29(8-2)10-12-30)19-15-18-17(4)13-16(3)14-20(18)25-23(19)32/h13-15,21H,7-12H2,1-6H3,(H,25,32)/t21-/m0/s1.
What are the key properties of 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 437.59 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-ethylpiperazin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).